[(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

C29H31N7O2S — CID 163593397

IUPAC[(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
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(-c5cn[nH]c5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C29H31N7O2S/c1-34-27-20(7-17(8-23(27)38-2)29(37)36-13-16-5-6-21(36)25(16)30)33-28(34)22-9-24-26(35(22)12-15-3-4-15)19(14-39-24)18-10-31-32-11-18/h7-11,14-16,21,25H,3-6,12-13,30H2,1-2H3,(H,31,32)/t16-,21-,25-/m1/s1
InChIKeyGRKUPZPOSQTAPO-HKGBXIQFSA-N
MW541.68 g/mol
LogP4.63
Rot. Bonds6

About [(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

[(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 (PubChem CID 163593397) has the molecular formula C29H31N7O2S and a molecular weight of 541.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163593397
Molecular FormulaC29H31N7O2S
Molecular Weight541.68 g/mol
Exact Mass541.23
IUPAC Name[(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
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(-c5cn[nH]c5)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C29H31N7O2S/c1-34-27-20(7-17(8-23(27)38-2)29(37)36-13-16-5-6-21(36)25(16)30)33-28(34)22-9-24-26(35(22)12-15-3-4-15)19(14-39-24)18-10-31-32-11-18/h7-11,14-16,21,25H,3-6,12-13,30H2,1-2H3,(H,31,32)/t16-,21-,25-/m1/s1
InChIKeyGRKUPZPOSQTAPO-HKGBXIQFSA-N
XLogP4.63
TPSA106.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(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 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-(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-[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-[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-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-[4-(cyclopropylmethyl)-3-(oxolan-3-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 164945212
[(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-[7-(cyclopropylmethyl)-2-methoxypyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230770
[(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-[1-(cyclopropylmethyl)-7-(2-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 156756163
5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-1H-pyridin-2-one
CID 166494432
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-pyrazol-5-yl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494577

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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 163593397) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4scc(-c5cn[nH]c5)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-(1H-pyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?
The InChIKey is GRKUPZPOSQTAPO-HKGBXIQFSA-N. The full InChI is InChI=1S/C29H31N7O2S/c1-34-27-20(7-17(8-23(27)38-2)29(37)36-13-16-5-6-21(36)25(16)30)33-28(34)22-9-24-26(35(22)12-15-3-4-15)19(14-39-24)18-10-31-32-11-18/h7-11,14-16,21,25H,3-6,12-13,30H2,1-2H3,(H,31,32)/t16-,21-,25-/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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 541.68 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 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-(1H-pyrazol-4-yl)thieno[3,2-b]pyrrol-5-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 163593397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).