(1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C29H40N4O3 — CID 163043187

IUPAC(1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1c(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C29H40N4O3/c1-28(2)10-22-11-29(3,17-28)18-32(22)16-24-27(36)25(34)9-21(30(24)4)15-31-12-19-8-20(14-31)23-6-5-7-26(35)33(23)13-19/h5-7,9,19-20,22,36H,8,10-18H2,1-4H3/t19-,20-,22+,29+/m0/s1
InChIKeyBMWNCWWOEBAAQB-ROUDKJGJSA-N
MW492.66 g/mol
LogP3.27
Rot. Bonds4

About (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163043187) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163043187
Molecular FormulaC29H40N4O3
Molecular Weight492.66 g/mol
Exact Mass492.31
IUPAC Name(1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCn1c(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C29H40N4O3/c1-28(2)10-22-11-29(3,17-28)18-32(22)16-24-27(36)25(34)9-21(30(24)4)15-31-12-19-8-20(14-31)23-6-5-7-26(35)33(23)13-19/h5-7,9,19-20,22,36H,8,10-18H2,1-4H3/t19-,20-,22+,29+/m0/s1
InChIKeyBMWNCWWOEBAAQB-ROUDKJGJSA-N
XLogP3.27
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-(piperidin-1-ylmethyl)-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982553
(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754506
(1S,9R)-11-[[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71755349
(1S,9R)-11-[[6-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754785
(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754370
11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087173
(9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664727
(1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754790
(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754482
(9R)-11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665141
(1R,9S)-11-[[6-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982673
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163043187) is (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1c(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is BMWNCWWOEBAAQB-ROUDKJGJSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-28(2)10-22-11-29(3,17-28)18-32(22)16-24-27(36)25(34)9-21(30(24)4)15-31-12-19-8-20(14-31)23-6-5-7-26(35)33(23)13-19/h5-7,9,19-20,22,36H,8,10-18H2,1-4H3/t19-,20-,22+,29+/m0/s1.
What are the key properties of (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 492.66 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163043187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).