[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C30H35N5O3S — CID 164945212

IUPAC[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(C5CCOC5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C30H35N5O3S/c1-33-28-21(9-19(10-24(28)37-2)30(36)35-13-17-5-6-22(35)26(17)31)32-29(33)23-11-25-27(34(23)12-16-3-4-16)20(15-39-25)18-7-8-38-14-18/h9-11,15-18,22,26H,3-8,12-14,31H2,1-2H3/t17-,18?,22-,26-/m1/s1
InChIKeyIVASBRWHQYHLPL-WYSLSVGLSA-N
MW545.71 g/mol
LogP4.74
Rot. Bonds6

About [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 164945212) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
PubChem CID164945212
Molecular FormulaC30H35N5O3S
Molecular Weight545.71 g/mol
Exact Mass545.25
IUPAC Name[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(C5CCOC5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C30H35N5O3S/c1-33-28-21(9-19(10-24(28)37-2)30(36)35-13-17-5-6-22(35)26(17)31)32-29(33)23-11-25-27(34(23)12-16-3-4-16)20(15-39-25)18-7-8-38-14-18/h9-11,15-18,22,26H,3-8,12-14,31H2,1-2H3/t17-,18?,22-,26-/m1/s1
InChIKeyIVASBRWHQYHLPL-WYSLSVGLSA-N
XLogP4.74
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone with MolForge

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Related Compounds

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-piperidin-4-ylthieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 164700733
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-(azetidin-3-ylmethyl)-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 153402119
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[3-[(2S)-2-(aminomethyl)-3-chloropropyl]-4-(cyclopropylmethyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 174232514
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(1H-pyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 163593397
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-[1-(oxan-4-yl)pyrazol-4-yl]thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 163867001
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(3-fluoro-4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 163527802
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 170692499
2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indole-7-carboxamide
CID 156756160
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-(cyclopropylmethyl)-2-methoxypyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230770
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-hydroxycyclobutyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494348
N-[3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]cyclobutyl]acetamide
CID 156756141
1-[4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-hydroxyethanone
CID 167260270

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The IUPAC name of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 164945212) is [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.
What is the SMILES notation for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The canonical SMILES for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(C5CCOC5)c4n3CC3CC3)n(C)c12.
What is the InChIKey of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is IVASBRWHQYHLPL-WYSLSVGLSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-33-28-21(9-19(10-24(28)37-2)30(36)35-13-17-5-6-22(35)26(17)31)32-29(33)23-11-25-27(34(23)12-16-3-4-16)20(15-39-25)18-7-8-38-14-18/h9-11,15-18,22,26H,3-8,12-14,31H2,1-2H3/t17-,18?,22-,26-/m1/s1.
What are the key properties of [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 545.71 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 164945212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).