(3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C21H30ClN5 — CID 70780165

IUPAC(3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCCCCc1nc(Cl)c(CN2C[C@@H]3CCN(Cc4cccc(C)n4)[C@@H]3C2)[nH]1
InChIInChI=1S/C21H30ClN5/c1-3-4-8-20-24-18(21(22)25-20)13-26-11-16-9-10-27(19(16)14-26)12-17-7-5-6-15(2)23-17/h5-7,16,19H,3-4,8-14H2,1-2H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyMXNNKXYOMJWNAP-QFBILLFUSA-N
MW387.96 g/mol
LogP3.82
Rot. Bonds7

About (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 70780165) has the molecular formula C21H30ClN5 and a molecular weight of 387.96 g/mol. Its IUPAC name is (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID70780165
Molecular FormulaC21H30ClN5
Molecular Weight387.96 g/mol
Exact Mass387.22
IUPAC Name(3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCCCCc1nc(Cl)c(CN2C[C@@H]3CCN(Cc4cccc(C)n4)[C@@H]3C2)[nH]1
InChIInChI=1S/C21H30ClN5/c1-3-4-8-20-24-18(21(22)25-20)13-26-11-16-9-10-27(19(16)14-26)12-17-7-5-6-15(2)23-17/h5-7,16,19H,3-4,8-14H2,1-2H3,(H,24,25)/t16-,19+/m0/s1
InChIKeyMXNNKXYOMJWNAP-QFBILLFUSA-N
XLogP3.82
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.96
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 70780165) is (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CCCCc1nc(Cl)c(CN2C[C@@H]3CCN(Cc4cccc(C)n4)[C@@H]3C2)[nH]1.
What is the InChIKey of (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is MXNNKXYOMJWNAP-QFBILLFUSA-N. The full InChI is InChI=1S/C21H30ClN5/c1-3-4-8-20-24-18(21(22)25-20)13-26-11-16-9-10-27(19(16)14-26)12-17-7-5-6-15(2)23-17/h5-7,16,19H,3-4,8-14H2,1-2H3,(H,24,25)/t16-,19+/m0/s1.
What are the key properties of (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 387.96 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 70780165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).