(3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

C20H28N4O4S — CID 97439288

IUPAC(3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)c4cccnc4)CC3)[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C20H28N4O4S/c1-21-18(26)20-6-5-19(16(20)13-24(14-20)29(2,27)28)7-10-23(11-8-19)17(25)15-4-3-9-22-12-15/h3-4,9,12,16H,5-8,10-11,13-14H2,1-2H3,(H,21,26)/t16-,20+/m0/s1
InChIKeySKJMLKBNTAZIER-OXJNMPFZSA-N
MW420.54 g/mol
LogP0.72
Rot. Bonds3

About (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

(3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (PubChem CID 97439288) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
PubChem CID97439288
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name(3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCNC(=O)[C@@]12CCC3(CCN(C(=O)c4cccnc4)CC3)[C@@H]1CN(S(C)(=O)=O)C2
InChIInChI=1S/C20H28N4O4S/c1-21-18(26)20-6-5-19(16(20)13-24(14-20)29(2,27)28)7-10-23(11-8-19)17(25)15-4-3-9-22-12-15/h3-4,9,12,16H,5-8,10-11,13-14H2,1-2H3,(H,21,26)/t16-,20+/m0/s1
InChIKeySKJMLKBNTAZIER-OXJNMPFZSA-N
XLogP0.72
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aS)-1'-benzoyl-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439285
(3aS,6aS)-1'-(2-methoxyacetyl)-N-methyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439292
(3aR,6aR)-2-acetyl-N-methyl-1'-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124801264
1-[(3aS,6aS)-1'-(pyridine-3-carbonyl)-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155858043
(3aS,6aS)-2-acetyl-N-methyl-1'-(thiophene-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439338
(2-methylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone
CID 131638627
6-(pyridine-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137379
N-[6-(pyridine-3-carbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide
CID 98897052
(3aS,6aS)-3a-N,3a-N-dimethyl-2-methylsulfonyl-1-N'-pyridin-4-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155856908
(3aS,6aS)-2-acetyl-1'-(furan-2-carbonyl)-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97360301
3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644170
(3aS,6aS)-1'-acetyl-N,N-dimethyl-2-methylsulfonylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 97439309

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The IUPAC name of (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (CID 97439288) is (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is CNC(=O)[C@@]12CCC3(CCN(C(=O)c4cccnc4)CC3)[C@@H]1CN(S(C)(=O)=O)C2.
What is the InChIKey of (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The InChIKey is SKJMLKBNTAZIER-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-21-18(26)20-6-5-19(16(20)13-24(14-20)29(2,27)28)7-10-23(11-8-19)17(25)15-4-3-9-22-12-15/h3-4,9,12,16H,5-8,10-11,13-14H2,1-2H3,(H,21,26)/t16-,20+/m0/s1.
What are the key properties of (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
(3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-methyl-2-methylsulfonyl-1'-(pyridine-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is sourced from PubChem (CID 97439288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).