benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

C45H53N7O6 — CID 146346109

IUPACbenzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3NC(=O)OC(C)(C)C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CCN(C(=O)OCc4ccccc4)CC3)c12
InChIInChI=1S/C45H53N7O6/c1-45(2,3)58-43(54)48-38-32-14-15-35(38)51(26-32)42(53)33-21-34-39(37(23-33)56-4)52(25-29-16-19-49(20-17-29)44(55)57-27-30-9-6-5-7-10-30)41(47-34)36-22-31-11-8-18-46-40(31)50(36)24-28-12-13-28/h5-11,18,21-23,28-29,32,35,38H,12-17,19-20,24-27H2,1-4H3,(H,48,54)/t32-,35-,38-/m1/s1
InChIKeyYKMHLSMWTQLVAU-DAFOLWLISA-N
MW787.96 g/mol
LogP7.65
Rot. Bonds10

About benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 146346109) has the molecular formula C45H53N7O6 and a molecular weight of 787.96 g/mol. Its IUPAC name is benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID146346109
Molecular FormulaC45H53N7O6
Molecular Weight787.96 g/mol
Exact Mass787.41
IUPAC Namebenzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3NC(=O)OC(C)(C)C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CCN(C(=O)OCc4ccccc4)CC3)c12
InChIInChI=1S/C45H53N7O6/c1-45(2,3)58-43(54)48-38-32-14-15-35(38)51(26-32)42(53)33-21-34-39(37(23-33)56-4)52(25-29-16-19-49(20-17-29)44(55)57-27-30-9-6-5-7-10-30)41(47-34)36-22-31-11-8-18-46-40(31)50(36)24-28-12-13-28/h5-11,18,21-23,28-29,32,35,38H,12-17,19-20,24-27H2,1-4H3,(H,48,54)/t32-,35-,38-/m1/s1
InChIKeyYKMHLSMWTQLVAU-DAFOLWLISA-N
XLogP7.65
TPSA133.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.96
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate (CID 146346109) is benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3NC(=O)OC(C)(C)C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(CC3CCN(C(=O)OCc4ccccc4)CC3)c12.
What is the InChIKey of benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is YKMHLSMWTQLVAU-DAFOLWLISA-N. The full InChI is InChI=1S/C45H53N7O6/c1-45(2,3)58-43(54)48-38-32-14-15-35(38)51(26-32)42(53)33-21-34-39(37(23-33)56-4)52(25-29-16-19-49(20-17-29)44(55)57-27-30-9-6-5-7-10-30)41(47-34)36-22-31-11-8-18-46-40(31)50(36)24-28-12-13-28/h5-11,18,21-23,28-29,32,35,38H,12-17,19-20,24-27H2,1-4H3,(H,48,54)/t32-,35-,38-/m1/s1.
What are the key properties of benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 787.96 g/mol, XLogP of 7.65, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-5-[(1R,4R,7R)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-2-carbonyl]benzimidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146346109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).