N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide

C22H29N5O3S — CID 146070189

IUPACN-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCC[C@@H]3CN(S(=O)(=O)c4cccnc4)C[C@@H]32)nc1
InChIInChI=1S/C22H29N5O3S/c1-16(2)22(28)25-18-8-9-21(24-12-18)27-11-4-3-6-17-14-26(15-20(17)27)31(29,30)19-7-5-10-23-13-19/h5,7-10,12-13,16-17,20H,3-4,6,11,14-15H2,1-2H3,(H,25,28)/t17-,20+/m1/s1
InChIKeyCGCSJXCWBFSGSK-XLIONFOSSA-N
MW443.57 g/mol
LogP2.75
Rot. Bonds5

About N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide

N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 146070189) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
PubChem CID146070189
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC NameN-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCC[C@@H]3CN(S(=O)(=O)c4cccnc4)C[C@@H]32)nc1
InChIInChI=1S/C22H29N5O3S/c1-16(2)22(28)25-18-8-9-21(24-12-18)27-11-4-3-6-17-14-26(15-20(17)27)31(29,30)19-7-5-10-23-13-19/h5,7-10,12-13,16-17,20H,3-4,6,11,14-15H2,1-2H3,(H,25,28)/t17-,20+/m1/s1
InChIKeyCGCSJXCWBFSGSK-XLIONFOSSA-N
XLogP2.75
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide with MolForge

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Related Compounds

(5aR,8aR)-N-cyclopentyl-1-[5-(2-methylpropanoylamino)-2-pyridinyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-7-carboxamide
CID 146070154
1-pyridin-3-ylsulfonyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperidine-4-carboxamide
CID 38882424
N-[6-[(5aR,8aR)-7-(5-methylthiophene-2-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 146070174
N-[6-[(5aR,8aR)-7-(2,5-difluorobenzoyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide
CID 146070171
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602518
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602992
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602948
(3R)-N-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 95828955
1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 133354493
N-(4-piperidin-1-ylsulfonylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55603379
N-cycloheptyl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 4137817
N-pentan-2-yl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46407164

Frequently Asked Questions

What is the IUPAC name of N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide (CID 146070189) is N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2CCCC[C@@H]3CN(S(=O)(=O)c4cccnc4)C[C@@H]32)nc1.
What is the InChIKey of N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
The InChIKey is CGCSJXCWBFSGSK-XLIONFOSSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-16(2)22(28)25-18-8-9-21(24-12-18)27-11-4-3-6-17-14-26(15-20(17)27)31(29,30)19-7-5-10-23-13-19/h5,7-10,12-13,16-17,20H,3-4,6,11,14-15H2,1-2H3,(H,25,28)/t17-,20+/m1/s1.
What are the key properties of N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide?
N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 443.57 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5aR,8aR)-7-pyridin-3-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 146070189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).