N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide

C23H28N4O4S — CID 26742799

IUPACN-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)N(Cc4cccnc4)CC[C@H]3C2)cc1
InChIInChI=1S/C23H28N4O4S/c1-17(28)25-21-4-6-22(7-5-21)32(30,31)27-12-9-19-13-23(29)26(11-8-20(19)16-27)15-18-3-2-10-24-14-18/h2-7,10,14,19-20H,8-9,11-13,15-16H2,1H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyDYUZQUPYIBQOJW-PMACEKPBSA-N
MW456.57 g/mol
LogP2.49
Rot. Bonds5

About N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide

N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide (PubChem CID 26742799) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide
PubChem CID26742799
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)N(Cc4cccnc4)CC[C@H]3C2)cc1
InChIInChI=1S/C23H28N4O4S/c1-17(28)25-21-4-6-22(7-5-21)32(30,31)27-12-9-19-13-23(29)26(11-8-20(19)16-27)15-18-3-2-10-24-14-18/h2-7,10,14,19-20H,8-9,11-13,15-16H2,1H3,(H,25,28)/t19-,20-/m0/s1
InChIKeyDYUZQUPYIBQOJW-PMACEKPBSA-N
XLogP2.49
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[(6-oxo-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl)sulfonyl]phenyl]acetamide
CID 74505865
4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-2-one
CID 117013986
1-[4-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610827
1-[4-[4-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610612
N-(4-tert-butylphenyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 113184031
1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 123334685
N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 659759
(3R)-1-(4-acetamidophenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 41062254
1-[4-[4-(3-methyl-2-oxobutyl)piperidin-1-yl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 147621686
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001
2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134073311
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide (CID 26742799) is N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H]3CC(=O)N(Cc4cccnc4)CC[C@H]3C2)cc1.
What is the InChIKey of N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide?
The InChIKey is DYUZQUPYIBQOJW-PMACEKPBSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-17(28)25-21-4-6-22(7-5-21)32(30,31)27-12-9-19-13-23(29)26(11-8-20(19)16-27)15-18-3-2-10-24-14-18/h2-7,10,14,19-20H,8-9,11-13,15-16H2,1H3,(H,25,28)/t19-,20-/m0/s1.
What are the key properties of N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide?
N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide has a molecular weight of 456.57 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4aS,9aR)-6-oxo-7-(pyridin-3-ylmethyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-2-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 26742799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).