(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C26H35N3O3 — CID 54667372

IUPAC(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@H]34)cc2)cc1
InChIInChI=1S/C26H35N3O3/c1-18(2)27-26(31)28-14-4-5-15-29-23(16-28)25(24(29)17-30)21-8-6-19(7-9-21)20-10-12-22(32-3)13-11-20/h6-13,18,23-25,30H,4-5,14-17H2,1-3H3,(H,27,31)/t23-,24-,25+/m1/s1
InChIKeyBFAJUVPOTUOYBT-SDHSZQHLSA-N
MW437.58 g/mol
LogP3.70
Rot. Bonds5

About (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667372) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID54667372
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILESCOc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@H]34)cc2)cc1
InChIInChI=1S/C26H35N3O3/c1-18(2)27-26(31)28-14-4-5-15-29-23(16-28)25(24(29)17-30)21-8-6-19(7-9-21)20-10-12-22(32-3)13-11-20/h6-13,18,23-25,30H,4-5,14-17H2,1-3H3,(H,27,31)/t23-,24-,25+/m1/s1
InChIKeyBFAJUVPOTUOYBT-SDHSZQHLSA-N
XLogP3.70
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-methoxyethanone
CID 54668649
(4-fluorophenyl)-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668684
(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668225
(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668226
(8R,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669072
(8S,9R,10S)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669071
1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54666613
1-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-4-ylethanone
CID 54666618
(8R,9R,10S)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668906
(8R,9R,10R)-9-[4-(cyclopenten-1-yl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669579
(8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667354
(8R,9S,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667353

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The IUPAC name of (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667372) is (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.
What is the SMILES notation for (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The canonical SMILES for (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4CCCCN(C(=O)NC(C)C)C[C@H]34)cc2)cc1.
What is the InChIKey of (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
The InChIKey is BFAJUVPOTUOYBT-SDHSZQHLSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18(2)27-26(31)28-14-4-5-15-29-23(16-28)25(24(29)17-30)21-8-6-19(7-9-21)20-10-12-22(32-3)13-11-20/h6-13,18,23-25,30H,4-5,14-17H2,1-3H3,(H,27,31)/t23-,24-,25+/m1/s1.
What are the key properties of (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?
(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methoxyphenyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).