(2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

C29H34N4O4 — CID 138624723

IUPAC(2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCC1(NCc2cc3c(cn2)OCCC3)CCC2(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC[C@]2(O)C1
InChIInChI=1S/C29H34N4O4/c1-27(31-15-21-13-20-3-2-12-37-23(20)16-30-21)8-9-28(10-11-29(28,36)18-27)14-22-17-32-24(34)6-4-19-5-7-25(35)33(22)26(19)32/h4-7,13,16,22,31,36H,2-3,8-12,14-15,17-18H2,1H3/t22-,27?,28?,29+/m1/s1
InChIKeyVNIBNYGBGQHYGZ-XNKJRUAVSA-N
MW502.62 g/mol
LogP3.07
Rot. Bonds5

About (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione

(2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (PubChem CID 138624723) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.

Molecular Properties

Compound Name(2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
PubChem CID138624723
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name(2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
SMILESCC1(NCc2cc3c(cn2)OCCC3)CCC2(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC[C@]2(O)C1
InChIInChI=1S/C29H34N4O4/c1-27(31-15-21-13-20-3-2-12-37-23(20)16-30-21)8-9-28(10-11-29(28,36)18-27)14-22-17-32-24(34)6-4-19-5-7-25(35)33(22)26(19)32/h4-7,13,16,22,31,36H,2-3,8-12,14-15,17-18H2,1H3/t22-,27?,28?,29+/m1/s1
InChIKeyVNIBNYGBGQHYGZ-XNKJRUAVSA-N
XLogP3.07
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione with MolForge

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Related Compounds

2-[[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-7-methyl-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 75103792
6-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-methyl-2-piperidin-1-yl-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 175864642
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CID 25101724
(2R)-2-[[4-(3,4-dihydro-2H-chromen-7-ylmethylamino)piperidin-1-yl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione;hydrochloride
CID 68597820
(2R)-2-[[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
CID 59351838
1-[2-[5-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-1,3-dioxan-2-yl]ethyl]-7-methoxyquinoxalin-2-one
CID 146503177
(3R)-3-[[4-(2,3-dihydrofuro[2,3-c]pyridin-5-ylmethylamino)piperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 24872286
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CID 44513250

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The IUPAC name of (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione (CID 138624723) is (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione.
What is the SMILES notation for (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The canonical SMILES for (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is CC1(NCc2cc3c(cn2)OCCC3)CCC2(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC[C@]2(O)C1.
What is the InChIKey of (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
The InChIKey is VNIBNYGBGQHYGZ-XNKJRUAVSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-27(31-15-21-13-20-3-2-12-37-23(20)16-30-21)8-9-28(10-11-29(28,36)18-27)14-22-17-32-24(34)6-4-19-5-7-25(35)33(22)26(19)32/h4-7,13,16,22,31,36H,2-3,8-12,14-15,17-18H2,1H3/t22-,27?,28?,29+/m1/s1.
What are the key properties of (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione?
(2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione has a molecular weight of 502.62 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(6S)-4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-6-hydroxy-4-methyl-1-bicyclo[4.2.0]octanyl]methyl]-1,4-diazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione is sourced from PubChem (CID 138624723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).