(1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C25H38N6O — CID 110202041

IUPAC(1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCCn1ncc(CN2CC[C@@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)c1C
InChIInChI=1S/C25H38N6O/c1-3-31-20(2)22(16-28-31)18-29-15-10-23-24(19-29)30(17-21-8-12-26-13-9-21)14-7-5-4-6-11-27-25(23)32/h8-9,12-13,16,23-24H,3-7,10-11,14-15,17-19H2,1-2H3,(H,27,32)/t23-,24+/m0/s1
InChIKeyUMJSEPMABREBFA-BJKOFHAPSA-N
MW438.62 g/mol
LogP2.99
Rot. Bonds5

About (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

(1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202041) has the molecular formula C25H38N6O and a molecular weight of 438.62 g/mol. Its IUPAC name is (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202041
Molecular FormulaC25H38N6O
Molecular Weight438.62 g/mol
Exact Mass438.31
IUPAC Name(1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCCn1ncc(CN2CC[C@@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)c1C
InChIInChI=1S/C25H38N6O/c1-3-31-20(2)22(16-28-31)18-29-15-10-23-24(19-29)30(17-21-8-12-26-13-9-21)14-7-5-4-6-11-27-25(23)32/h8-9,12-13,16,23-24H,3-7,10-11,14-15,17-19H2,1-2H3,(H,27,32)/t23-,24+/m0/s1
InChIKeyUMJSEPMABREBFA-BJKOFHAPSA-N
XLogP2.99
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 110202041) is (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is CCn1ncc(CN2CC[C@@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)c1C.
What is the InChIKey of (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is UMJSEPMABREBFA-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H38N6O/c1-3-31-20(2)22(16-28-31)18-29-15-10-23-24(19-29)30(17-21-8-12-26-13-9-21)14-7-5-4-6-11-27-25(23)32/h8-9,12-13,16,23-24H,3-7,10-11,14-15,17-19H2,1-2H3,(H,27,32)/t23-,24+/m0/s1.
What are the key properties of (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
(1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 438.62 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-14-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).