(3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]

C29H47N3 — CID 11761926

IUPAC(3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
SMILESCCCCN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCC(C(C)C)CC4)CC3)[C@@H]2C1
InChIInChI=1S/C29H47N3/c1-4-5-17-30-20-25-21-32(27-9-7-6-8-10-27)29(28(25)22-30)15-18-31(19-16-29)26-13-11-24(12-14-26)23(2)3/h6-10,23-26,28H,4-5,11-22H2,1-3H3/t24?,25-,26?,28-/m1/s1
InChIKeyONYGZRIZWMUUQZ-ZCUQVLTFSA-N
MW437.72 g/mol
LogP5.90
Rot. Bonds6

About (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]

(3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] (PubChem CID 11761926) has the molecular formula C29H47N3 and a molecular weight of 437.72 g/mol. Its IUPAC name is (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine].

Molecular Properties

Compound Name(3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
PubChem CID11761926
Molecular FormulaC29H47N3
Molecular Weight437.72 g/mol
Exact Mass437.38
IUPAC Name(3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
SMILESCCCCN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCC(C(C)C)CC4)CC3)[C@@H]2C1
InChIInChI=1S/C29H47N3/c1-4-5-17-30-20-25-21-32(27-9-7-6-8-10-27)29(28(25)22-30)15-18-31(19-16-29)26-13-11-24(12-14-26)23(2)3/h6-10,23-26,28H,4-5,11-22H2,1-3H3/t24?,25-,26?,28-/m1/s1
InChIKeyONYGZRIZWMUUQZ-ZCUQVLTFSA-N
XLogP5.90
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.72
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] with MolForge

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Launch Full Analysis

Related Compounds

4-(Pyrrolidin-1-Yl)-1-{4-[2-(Pyrrolidin-1-Yl)ethyl]phenyl}piperidine
CID 71598546
(3aS,6aR)-2-methyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
CID 10430819
(3aR,6aR)-4'-(5-Methyl-hexahydro-pyrrolo[3,4-b]pyrrol-1-yl)-biphenyl-4-carbonitrile
CID 16733807
(3aS,6aR)-1'-[(2S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
CID 10927662
2-[(3aS,6aR)-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-2-yl]ethanol
CID 10928037
(3aS,6aR)-1'-cyclodecyl-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
CID 11004121
(3aS,6aR)-1'-cyclononyl-2-methyl-5-phenylspiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]
CID 11014751
4''-((3aR,6aR)-5-Isobutyl-hexahydro-pyrrolo[3,4-b]pyrrol-1-yl)-biphenyl-4-carbonitrile
CID 24743472
(3aR,6aR)-4''-(5-Methyl-hexahydro-pyrrolo[3,4-b]pyrrol-1-yl)-biphenyl-3-carbonitrile
CID 24743542
(3aR,6aR)1-(4''-Fluoro-biphenyl-4-yl)-5-methyl-octahydropyrrolo[3,4-b]pyrrole
CID 24743584
(3aR,6aR)-1-(4-Benzyl-phenyl)-5-methyl-octahydro-pyrrolo[3,4-b]pyrrole
CID 24743745
(3aR,6aR)-1-(4-benzylphenyl)-5-methyloctahydropyrrolo[3,4-b]pyrrole
CID 24743987

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The IUPAC name of (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] (CID 11761926) is (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine].
What is the SMILES notation for (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The canonical SMILES for (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] is CCCCN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCC(C(C)C)CC4)CC3)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
The InChIKey is ONYGZRIZWMUUQZ-ZCUQVLTFSA-N. The full InChI is InChI=1S/C29H47N3/c1-4-5-17-30-20-25-21-32(27-9-7-6-8-10-27)29(28(25)22-30)15-18-31(19-16-29)26-13-11-24(12-14-26)23(2)3/h6-10,23-26,28H,4-5,11-22H2,1-3H3/t24?,25-,26?,28-/m1/s1.
What are the key properties of (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]?
(3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] has a molecular weight of 437.72 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-butyl-5-phenyl-1'-(4-propan-2-ylcyclohexyl)spiro[3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,4'-piperidine] is sourced from PubChem (CID 11761926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).