(10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride

C86H102BrClN8O19 — CID 162047714

IUPAC(10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1.CC(C)(C)OC(=O)NC[C@@H]1CCCCN1C(=O)c1occc(=O)c1OCc1ccccc1.Cl.O=C(O)c1occc(=O)c1OCc1ccccc1.O=C1c2c(OCc3ccccc3)c(=O)c(Br)cn2C[C@@H]2CCCCN12.O=C1c2c(OCc3ccccc3)c(=O)ccn2C[C@@H]2CCCCN12
InChIInChI=1S/C24H30N2O6.C19H19BrN2O3.C19H20N2O3.C13H10O5.C11H22N2O2.ClH/c1-24(2,3)32-23(29)25-15-18-11-7-8-13-26(18)22(28)21-20(19(27)12-14-30-21)31-16-17-9-5-4-6-10-17;20-15-11-21-10-14-8-4-5-9-22(14)19(24)16(21)18(17(15)23)25-12-13-6-2-1-3-7-13;22-16-9-11-20-12-15-8-4-5-10-21(15)19(23)17(20)18(16)24-13-14-6-2-1-3-7-14;14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9;1-11(2,3)15-10(14)13-8-9-6-4-5-7-12-9;/h4-6,9-10,12,14,18H,7-8,11,13,15-16H2,1-3H3,(H,25,29);1-3,6-7,11,14H,4-5,8-10,12H2;1-3,6-7,9,11,15H,4-5,8,10,12-13H2;1-7H,8H2,(H,15,16);9,12H,4-8H2,1-3H3,(H,13,14);1H/t18-;14-;15-;;9-;/m000.0./s1
InChIKeyAEIFGXZWXDVTLI-YBROXLJISA-N
MW1667.16 g/mol
LogP13.36
Rot. Bonds18

About (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride

(10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride (PubChem CID 162047714) has the molecular formula C86H102BrClN8O19 and a molecular weight of 1667.16 g/mol. Its IUPAC name is (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride.

Molecular Properties

Compound Name(10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride
PubChem CID162047714
Molecular FormulaC86H102BrClN8O19
Molecular Weight1667.16 g/mol
Exact Mass1664.61
IUPAC Name(10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1.CC(C)(C)OC(=O)NC[C@@H]1CCCCN1C(=O)c1occc(=O)c1OCc1ccccc1.Cl.O=C(O)c1occc(=O)c1OCc1ccccc1.O=C1c2c(OCc3ccccc3)c(=O)c(Br)cn2C[C@@H]2CCCCN12.O=C1c2c(OCc3ccccc3)c(=O)ccn2C[C@@H]2CCCCN12
InChIInChI=1S/C24H30N2O6.C19H19BrN2O3.C19H20N2O3.C13H10O5.C11H22N2O2.ClH/c1-24(2,3)32-23(29)25-15-18-11-7-8-13-26(18)22(28)21-20(19(27)12-14-30-21)31-16-17-9-5-4-6-10-17;20-15-11-21-10-14-8-4-5-9-22(14)19(24)16(21)18(17(15)23)25-12-13-6-2-1-3-7-13;22-16-9-11-20-12-15-8-4-5-10-21(15)19(23)17(20)18(16)24-13-14-6-2-1-3-7-14;14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9;1-11(2,3)15-10(14)13-8-9-6-4-5-7-12-9;/h4-6,9-10,12,14,18H,7-8,11,13,15-16H2,1-3H3,(H,25,29);1-3,6-7,11,14H,4-5,8-10,12H2;1-3,6-7,9,11,15H,4-5,8,10,12-13H2;1-7H,8H2,(H,15,16);9,12H,4-8H2,1-3H3,(H,13,14);1H/t18-;14-;15-;;9-;/m000.0./s1
InChIKeyAEIFGXZWXDVTLI-YBROXLJISA-N
XLogP13.36
TPSA328.26 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.16
LogP ≤ 513.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride with MolForge

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Related Compounds

(3R)-10-phenylmethoxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 58015337
(3R)-11-phenylmethoxy-5-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 163595400
(3S,7S)-N-[(2,4-difluorophenyl)methyl]-11,14-dioxo-13-phenylmethoxy-2,10,17-triazatetracyclo[8.8.0.02,7.012,17]octadeca-12,15-diene-3-carboxamide
CID 129138214
tert-butyl N-[[(2S)-1-(6-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174187
(16S)-N-[(2,4-difluorophenyl)methyl]-2,5-dioxo-4-phenylmethoxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide
CID 126507048
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 76737494
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
5-phenylmethoxy-12-oxa-2,9-diazatetracyclo[11.3.1.02,11.04,9]heptadeca-4,7-diene-3,6-dione
CID 144808615
tert-butyl N-[[(2S)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-2-yl]methyl]carbamate
CID 59571671
tert-butyl N-[[1-(2-hydroxy-1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 23450123

Frequently Asked Questions

What is the IUPAC name of (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride?
The IUPAC name of (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride (CID 162047714) is (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride.
What is the SMILES notation for (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride?
The canonical SMILES for (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride is CC(C)(C)OC(=O)NC[C@@H]1CCCCN1.CC(C)(C)OC(=O)NC[C@@H]1CCCCN1C(=O)c1occc(=O)c1OCc1ccccc1.Cl.O=C(O)c1occc(=O)c1OCc1ccccc1.O=C1c2c(OCc3ccccc3)c(=O)c(Br)cn2C[C@@H]2CCCCN12.O=C1c2c(OCc3ccccc3)c(=O)ccn2C[C@@H]2CCCCN12.
What is the InChIKey of (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride?
The InChIKey is AEIFGXZWXDVTLI-YBROXLJISA-N. The full InChI is InChI=1S/C24H30N2O6.C19H19BrN2O3.C19H20N2O3.C13H10O5.C11H22N2O2.ClH/c1-24(2,3)32-23(29)25-15-18-11-7-8-13-26(18)22(28)21-20(19(27)12-14-30-21)31-16-17-9-5-4-6-10-17;20-15-11-21-10-14-8-4-5-9-22(14)19(24)16(21)18(17(15)23)25-12-13-6-2-1-3-7-13;22-16-9-11-20-12-15-8-4-5-10-21(15)19(23)17(20)18(16)24-13-14-6-2-1-3-7-14;14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9;1-11(2,3)15-10(14)13-8-9-6-4-5-7-12-9;/h4-6,9-10,12,14,18H,7-8,11,13,15-16H2,1-3H3,(H,25,29);1-3,6-7,11,14H,4-5,8-10,12H2;1-3,6-7,9,11,15H,4-5,8,10,12-13H2;1-7H,8H2,(H,15,16);9,12H,4-8H2,1-3H3,(H,13,14);1H/t18-;14-;15-;;9-;/m000.0./s1.
What are the key properties of (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride?
(10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride has a molecular weight of 1667.16 g/mol, XLogP of 13.36, 18 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-6-bromo-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;tert-butyl N-[[(2S)-1-(4-oxo-3-phenylmethoxypyran-2-carbonyl)piperidin-2-yl]methyl]carbamate;tert-butyl N-[[(2S)-piperidin-2-yl]methyl]carbamate;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;(10S)-4-phenylmethoxy-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione;hydrochloride is sourced from PubChem (CID 162047714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).