(3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

C22H31N3O4 — CID 124804870

IUPAC(3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCC(=O)N1C[C@@H]2C3(CCN(C(=O)c4ccoc4C)CC3)CC[C@]2(C(=O)N(C)C)C1
InChIInChI=1S/C22H31N3O4/c1-15-17(5-12-29-15)19(27)24-10-8-21(9-11-24)6-7-22(20(28)23(3)4)14-25(16(2)26)13-18(21)22/h5,12,18H,6-11,13-14H2,1-4H3/t18-,22+/m1/s1
InChIKeyJHGICAGMICOEFM-GCJKJVERSA-N
MW401.51 g/mol
LogP2.16
Rot. Bonds2

About (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide

(3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (PubChem CID 124804870) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
PubChem CID124804870
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
SMILESCC(=O)N1C[C@@H]2C3(CCN(C(=O)c4ccoc4C)CC3)CC[C@]2(C(=O)N(C)C)C1
InChIInChI=1S/C22H31N3O4/c1-15-17(5-12-29-15)19(27)24-10-8-21(9-11-24)6-7-22(20(28)23(3)4)14-25(16(2)26)13-18(21)22/h5,12,18H,6-11,13-14H2,1-4H3/t18-,22+/m1/s1
InChIKeyJHGICAGMICOEFM-GCJKJVERSA-N
XLogP2.16
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide with MolForge

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Related Compounds

(3aR,6aR)-1'-(furan-3-carbonyl)-N,N,2-trimethylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124800747
1-[2-(2-methylfuran-3-carbonyl)-2,7-diazaspiro[3.4]octan-7-yl]ethanone
CID 97472652
(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
(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
(3aR,6aR)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124809354
(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
(3-hydroxyazetidin-1-yl)-(2-methylfuran-3-yl)methanone
CID 63105467
(3aS,6aS)-N,N,2-trimethyl-1'-(1-methylpyrrole-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155831590
(2-methylfuran-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47024442
[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-(2-methylfuran-3-yl)methanone
CID 28635017
(3aS,6aS)-N,N,2-trimethyl-1'-(pyridine-2-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 171695757
(3aR,6aR)-2-acetyl-N-methyl-1'-[(5-methylthiophen-2-yl)methyl]spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide
CID 124798077

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The IUPAC name of (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide (CID 124804870) is (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is CC(=O)N1C[C@@H]2C3(CCN(C(=O)c4ccoc4C)CC3)CC[C@]2(C(=O)N(C)C)C1.
What is the InChIKey of (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
The InChIKey is JHGICAGMICOEFM-GCJKJVERSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15-17(5-12-29-15)19(27)24-10-8-21(9-11-24)6-7-22(20(28)23(3)4)14-25(16(2)26)13-18(21)22/h5,12,18H,6-11,13-14H2,1-4H3/t18-,22+/m1/s1.
What are the key properties of (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide?
(3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-acetyl-N,N-dimethyl-1'-(2-methylfuran-3-carbonyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide is sourced from PubChem (CID 124804870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).