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

C24H31N5O2 — CID 110202094

IUPAC(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)[C@@H]2CN(C(=O)c3cccnc3)CC[C@@H]12
InChIInChI=1S/C24H31N5O2/c30-23-21-9-15-29(24(31)20-6-5-10-26-16-20)18-22(21)28(14-4-2-1-3-11-27-23)17-19-7-12-25-13-8-19/h5-8,10,12-13,16,21-22H,1-4,9,11,14-15,17-18H2,(H,27,30)/t21-,22-/m1/s1
InChIKeyUUYJOUMYGKPVIO-FGZHOGPDSA-N
MW421.55 g/mol
LogP2.50
Rot. Bonds3

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

(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202094) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202094
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESO=C1NCCCCCCN(Cc2ccncc2)[C@@H]2CN(C(=O)c3cccnc3)CC[C@@H]12
InChIInChI=1S/C24H31N5O2/c30-23-21-9-15-29(24(31)20-6-5-10-26-16-20)18-22(21)28(14-4-2-1-3-11-27-23)17-19-7-12-25-13-8-19/h5-8,10,12-13,16,21-22H,1-4,9,11,14-15,17-18H2,(H,27,30)/t21-,22-/m1/s1
InChIKeyUUYJOUMYGKPVIO-FGZHOGPDSA-N
XLogP2.50
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,11R)-14-(pyridine-3-carbonyl)-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-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202075
14-(cyclohexanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612085
14-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612074
N-(2-fluorophenyl)-10-oxo-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecane-14-carboxamide
CID 156612042
14-(1-acetylpiperidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612077
14-[(4-hydroxyphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612072
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
(1S,11R)-2-(pyridin-3-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199309
14-benzylsulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 156612078
(2R)-1-(cyclohexanecarbonyl)-N-[(3S)-2-oxopiperidin-3-yl]-4-(pyridine-3-carbonyl)piperazine-2-carboxamide
CID 7674390
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 110202094) is (1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is O=C1NCCCCCCN(Cc2ccncc2)[C@@H]2CN(C(=O)c3cccnc3)CC[C@@H]12.
What is the InChIKey of (1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is UUYJOUMYGKPVIO-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H31N5O2/c30-23-21-9-15-29(24(31)20-6-5-10-26-16-20)18-22(21)28(14-4-2-1-3-11-27-23)17-19-7-12-25-13-8-19/h5-8,10,12-13,16,21-22H,1-4,9,11,14-15,17-18H2,(H,27,30)/t21-,22-/m1/s1.
What are the key properties of (1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 421.55 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-14-(pyridine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).