(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C26H34N4O2 — CID 110202075

IUPAC(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1cccc(C(=O)N2CC[C@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)c1
InChIInChI=1S/C26H34N4O2/c1-20-7-6-8-22(17-20)26(32)30-16-11-23-24(19-30)29(18-21-9-13-27-14-10-21)15-5-3-2-4-12-28-25(23)31/h6-10,13-14,17,23-24H,2-5,11-12,15-16,18-19H2,1H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyVPSRDXNIAOKXGB-DNQXCXABSA-N
MW434.58 g/mol
LogP3.41
Rot. Bonds3

About (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202075) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202075
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCc1cccc(C(=O)N2CC[C@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)c1
InChIInChI=1S/C26H34N4O2/c1-20-7-6-8-22(17-20)26(32)30-16-11-23-24(19-30)29(18-21-9-13-27-14-10-21)15-5-3-2-4-12-28-25(23)31/h6-10,13-14,17,23-24H,2-5,11-12,15-16,18-19H2,1H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyVPSRDXNIAOKXGB-DNQXCXABSA-N
XLogP3.41
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Related Compounds

(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202094
14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612085
N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide
CID 156612042
14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612072
14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612074
(3-methylphenyl)-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 110102766
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
1-(pyridin-3-ylmethyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156611903
2-[(3-methoxyphenyl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 156611580
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 110202075) is (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is Cc1cccc(C(=O)N2CC[C@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)c1.
What is the InChIKey of (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is VPSRDXNIAOKXGB-DNQXCXABSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-20-7-6-8-22(17-20)26(32)30-16-11-23-24(19-30)29(18-21-9-13-27-14-10-21)15-5-3-2-4-12-28-25(23)31/h6-10,13-14,17,23-24H,2-5,11-12,15-16,18-19H2,1H3,(H,28,31)/t23-,24-/m1/s1.
What are the key properties of (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 434.58 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-14-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).