[(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone

C23H39N3O2 — CID 97385109

IUPAC[(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone
SMILESCN1C[C@H]2C3(CCN(CC4CCOCC4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1
InChIInChI=1S/C23H39N3O2/c1-24-17-20-22(6-7-23(20,18-24)21(27)26-10-2-3-11-26)8-12-25(13-9-22)16-19-4-14-28-15-5-19/h19-20H,2-18H2,1H3/t20-,23+/m0/s1
InChIKeyKZXOCORFXDJFMJ-NZQKXSOJSA-N
MW389.58 g/mol
LogP2.46
Rot. Bonds3

About [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone

[(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97385109) has the molecular formula C23H39N3O2 and a molecular weight of 389.58 g/mol. Its IUPAC name is [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone
PubChem CID97385109
Molecular FormulaC23H39N3O2
Molecular Weight389.58 g/mol
Exact Mass389.30
IUPAC Name[(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone
SMILESCN1C[C@H]2C3(CCN(CC4CCOCC4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1
InChIInChI=1S/C23H39N3O2/c1-24-17-20-22(6-7-23(20,18-24)21(27)26-10-2-3-11-26)8-12-25(13-9-22)16-19-4-14-28-15-5-19/h19-20H,2-18H2,1H3/t20-,23+/m0/s1
InChIKeyKZXOCORFXDJFMJ-NZQKXSOJSA-N
XLogP2.46
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

methyl 4-[(3aS,6aR)-2-methyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate
CID 125247875
1-[(3aR,6aR)-2-ethyl-3a-(pyrrolidine-1-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]ethanone
CID 124798994
(3aS,6aS)-1'-(cyclopropanecarbonyl)-N,2-dimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 155871020
[(3aS,6aS)-2-ethyl-1'-(furan-3-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone
CID 97385111
2-(oxan-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylic acid
CID 174215008
(3aS,6aS)-2-acetyl-1'-(cyclopropylmethyl)-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155847439
[(3aS,6aS)-2-ethyl-1'-[(5-methylthiophen-2-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155830318
1-[4-[4-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methyl]piperidine-1-carbonyl]cyclohexyl]ethanone
CID 176683548
1-(oxan-4-ylmethyl)piperidine-4-carboxamide
CID 67032986
N-[(4-methylpiperidin-4-yl)methyl]-4-(oxan-4-ylmethyl)piperazine-1-carboxamide
CID 128826057
4-cyano-1-(oxan-4-ylmethyl)piperidine-4-carboxylic acid
CID 156856698
4-(oxan-4-ylmethyl)morpholine
CID 122244931

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone (CID 97385109) is [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone is CN1C[C@H]2C3(CCN(CC4CCOCC4)CC3)CC[C@@]2(C(=O)N2CCCC2)C1.
What is the InChIKey of [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is KZXOCORFXDJFMJ-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H39N3O2/c1-24-17-20-22(6-7-23(20,18-24)21(27)26-10-2-3-11-26)8-12-25(13-9-22)16-19-4-14-28-15-5-19/h19-20H,2-18H2,1H3/t20-,23+/m0/s1.
What are the key properties of [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone?
[(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 389.58 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-methyl-1'-(oxan-4-ylmethyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97385109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).