(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one

C82H79ClN18O7 — CID 157298059

IUPAC(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C28H28N6O2.C27H25ClN6O2.C27H26N6O3/c1-18(35)28(36)33-13-10-19(11-14-33)15-25-22-9-12-29-26(22)34-27(32-25)23(17-31-34)21-7-8-24(30-16-21)20-5-3-2-4-6-20;1-16(35)27(36)33-11-9-18(10-12-33)24-23-21(28)15-30-26(23)34-25(32-24)20(14-31-34)19-7-8-22(29-13-19)17-5-3-2-4-6-17;1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18/h2-9,12,16-19,29,35H,10-11,13-15H2,1H3;2-8,13-16,18,30,35H,9-12H2,1H3;2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3/t18-;16-;17-/m111/s1
InChIKeyBBOONAKMMDIGCF-IVYKLEDASA-N
MW1464.11 g/mol
LogP12.47
Rot. Bonds14

About (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one

(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one (PubChem CID 157298059) has the molecular formula C82H79ClN18O7 and a molecular weight of 1464.11 g/mol. Its IUPAC name is (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
PubChem CID157298059
Molecular FormulaC82H79ClN18O7
Molecular Weight1464.11 g/mol
Exact Mass1462.61
IUPAC Name(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
SMILESC[C@@H](O)C(=O)N1CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1
InChIInChI=1S/C28H28N6O2.C27H25ClN6O2.C27H26N6O3/c1-18(35)28(36)33-13-10-19(11-14-33)15-25-22-9-12-29-26(22)34-27(32-25)23(17-31-34)21-7-8-24(30-16-21)20-5-3-2-4-6-20;1-16(35)27(36)33-11-9-18(10-12-33)24-23-21(28)15-30-26(23)34-25(32-24)20(14-31-34)19-7-8-22(29-13-19)17-5-3-2-4-6-17;1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18/h2-9,12,16-19,29,35H,10-11,13-15H2,1H3;2-8,13-16,18,30,35H,9-12H2,1H3;2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3/t18-;16-;17-/m111/s1
InChIKeyBBOONAKMMDIGCF-IVYKLEDASA-N
XLogP12.47
TPSA307.46 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001464.11
LogP ≤ 512.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one (CID 157298059) is (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one is C[C@@H](O)C(=O)N1CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1.
What is the InChIKey of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
The InChIKey is BBOONAKMMDIGCF-IVYKLEDASA-N. The full InChI is InChI=1S/C28H28N6O2.C27H25ClN6O2.C27H26N6O3/c1-18(35)28(36)33-13-10-19(11-14-33)15-25-22-9-12-29-26(22)34-27(32-25)23(17-31-34)21-7-8-24(30-16-21)20-5-3-2-4-6-20;1-16(35)27(36)33-11-9-18(10-12-33)24-23-21(28)15-30-26(23)34-25(32-24)20(14-31-34)19-7-8-22(29-13-19)17-5-3-2-4-6-17;1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18/h2-9,12,16-19,29,35H,10-11,13-15H2,1H3;2-8,13-16,18,30,35H,9-12H2,1H3;2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3/t18-;16-;17-/m111/s1.
What are the key properties of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one?
(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one has a molecular weight of 1464.11 g/mol, XLogP of 12.47, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 157298059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).