(1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole

C30H46N2 — CID 162706102

IUPAC(1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
SMILESCc1ccccc1N1C(C(C)(C)C)N2C(C=CC2(C2CCCCC2)C2CCCCC2)[C@@H]1C
InChIInChI=1S/C30H46N2/c1-22-14-12-13-19-26(22)31-23(2)27-20-21-30(24-15-8-6-9-16-24,25-17-10-7-11-18-25)32(27)28(31)29(3,4)5/h12-14,19-21,23-25,27-28H,6-11,15-18H2,1-5H3/t23-,27?,28?/m0/s1
InChIKeyKRJIPSQZZVUPKV-GHXQVECXSA-N
MW434.71 g/mol
LogP7.72
Rot. Bonds3

About (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole

(1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole (PubChem CID 162706102) has the molecular formula C30H46N2 and a molecular weight of 434.71 g/mol. Its IUPAC name is (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole.

Molecular Properties

Compound Name(1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
PubChem CID162706102
Molecular FormulaC30H46N2
Molecular Weight434.71 g/mol
Exact Mass434.37
IUPAC Name(1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole
SMILESCc1ccccc1N1C(C(C)(C)C)N2C(C=CC2(C2CCCCC2)C2CCCCC2)[C@@H]1C
InChIInChI=1S/C30H46N2/c1-22-14-12-13-19-26(22)31-23(2)27-20-21-30(24-15-8-6-9-16-24,25-17-10-7-11-18-25)32(27)28(31)29(3,4)5/h12-14,19-21,23-25,27-28H,6-11,15-18H2,1-5H3/t23-,27?,28?/m0/s1
InChIKeyKRJIPSQZZVUPKV-GHXQVECXSA-N
XLogP7.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole?
The IUPAC name of (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole (CID 162706102) is (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole.
What is the SMILES notation for (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole?
The canonical SMILES for (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole is Cc1ccccc1N1C(C(C)(C)C)N2C(C=CC2(C2CCCCC2)C2CCCCC2)[C@@H]1C.
What is the InChIKey of (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole?
The InChIKey is KRJIPSQZZVUPKV-GHXQVECXSA-N. The full InChI is InChI=1S/C30H46N2/c1-22-14-12-13-19-26(22)31-23(2)27-20-21-30(24-15-8-6-9-16-24,25-17-10-7-11-18-25)32(27)28(31)29(3,4)5/h12-14,19-21,23-25,27-28H,6-11,15-18H2,1-5H3/t23-,27?,28?/m0/s1.
What are the key properties of (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole?
(1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole has a molecular weight of 434.71 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-tert-butyl-5,5-dicyclohexyl-1-methyl-2-(2-methylphenyl)-3,7a-dihydro-1H-pyrrolo[1,2-c]imidazole is sourced from PubChem (CID 162706102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).