(1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

C23H34N6O3S — CID 110202069

IUPAC(1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CC[C@@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)cn1
InChIInChI=1S/C23H34N6O3S/c1-2-28-17-20(15-26-28)33(31,32)29-14-9-21-22(18-29)27(16-19-7-11-24-12-8-19)13-6-4-3-5-10-25-23(21)30/h7-8,11-12,15,17,21-22H,2-6,9-10,13-14,16,18H2,1H3,(H,25,30)/t21-,22+/m0/s1
InChIKeyHTDXZLAXJAEDCN-FCHUYYIVSA-N
MW474.63 g/mol
LogP1.87
Rot. Bonds5

About (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one

(1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110202069) has the molecular formula C23H34N6O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110202069
Molecular FormulaC23H34N6O3S
Molecular Weight474.63 g/mol
Exact Mass474.24
IUPAC Name(1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
SMILESCCn1cc(S(=O)(=O)N2CC[C@@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)cn1
InChIInChI=1S/C23H34N6O3S/c1-2-28-17-20(15-26-28)33(31,32)29-14-9-21-22(18-29)27(16-19-7-11-24-12-8-19)13-6-4-3-5-10-25-23(21)30/h7-8,11-12,15,17,21-22H,2-6,9-10,13-14,16,18H2,1H3,(H,25,30)/t21-,22+/m0/s1
InChIKeyHTDXZLAXJAEDCN-FCHUYYIVSA-N
XLogP1.87
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[1-(1-Methylpyrazol-4-yl)sulfonylazetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705154
(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
N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]pyridine-3-sulfonamide
CID 16822400
N~2~-{[1-(phenylsulfonyl)piperidin-4-yl]carbonyl}-N-(pyridin-3-ylmethyl)-L-leucinamide
CID 17582818
N-[3-(4-methylpyrazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 56787765
1-(1-Phenylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 56820194
N-[3-(4-methylpyrazol-1-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 72021339
(1S,11S)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202057
(1S,11R)-14-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202120
(1S,11R)-14-(3-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one
CID 110202139
12-[(1-Ethyl-1H-pyrazol-4-YL)sulfonyl]-1-[(pyridin-4-YL)methyl]-tetradecahydro-1H-pyrido[3,4-B]1,5-diazacycloundecan-9-one
CID 110202149
1-[2-(4-Methanesulfonyl-2H-pyrazol-3-YL)piperidin-1-YL]-2-(pyridin-3-YL)ethanone
CID 118740220

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one (CID 110202069) is (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is CCn1cc(S(=O)(=O)N2CC[C@@H]3C(=O)NCCCCCCN(Cc4ccncc4)[C@@H]3C2)cn1.
What is the InChIKey of (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is HTDXZLAXJAEDCN-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H34N6O3S/c1-2-28-17-20(15-26-28)33(31,32)29-14-9-21-22(18-29)27(16-19-7-11-24-12-8-19)13-6-4-3-5-10-25-23(21)30/h7-8,11-12,15,17,21-22H,2-6,9-10,13-14,16,18H2,1H3,(H,25,30)/t21-,22+/m0/s1.
What are the key properties of (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one?
(1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 474.63 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-14-(1-ethylpyrazol-4-yl)sulfonyl-2-(pyridin-4-ylmethyl)-2,9,14-triazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110202069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).