[3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate

C53H61N11O5 — CID 142458441

About [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate

[3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 142458441) has the molecular formula C53H61N11O5 and a molecular weight of 932.14 g/mol. Its IUPAC name is [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate
• PubChem CID: 142458441
• Molecular Formula: C53H61N11O5
• Molecular Weight: 932.14 g/mol
• Exact Mass: 931.49
• IUPAC Name: [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate
• SMILES: COc1ccc(CNc2nc(C)cc3c2CC[C@H]3NC(=O)c2cn(Cc3ccc(N4CC5C(COC(=O)c6cn(Cc7ccc(N8CC9CC9C8)nc7C)nc6C)C5C4)nc3C)nc2C)c(OC)c1
• InChI: InChI=1S/C53H61N11O5/c1-29-16-41-40(51(55-29)54-19-34-8-11-39(67-6)18-48(34)68-7)12-13-47(41)58-52(65)42-26-63(59-32(42)4)22-35-10-15-50(57-31(35)3)62-24-44-45(25-62)46(44)28-69-53(66)43-27-64(60-33(43)5)23-36-9-14-49(56-30(36)2)61-20-37-17-38(37)21-61/h8-11,14-16,18,26-27,37-38,44-47H,12-13,17,19-25,28H2,1-7H3,(H,54,55)(H,58,65)/t37?,38?,44?,45?,46?,47-/m1/s1
• InChIKey: XWVSGUKEILPBQF-YEWBUHNZSA-N
• XLogP: 6.95
• TPSA: 166.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.14
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate?

The IUPAC name of [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate (CID 142458441) is [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate.

What is the SMILES notation for [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate?

The canonical SMILES for [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate is COc1ccc(CNc2nc(C)cc3c2CC[C@H]3NC(=O)c2cn(Cc3ccc(N4CC5C(COC(=O)c6cn(Cc7ccc(N8CC9CC9C8)nc7C)nc6C)C5C4)nc3C)nc2C)c(OC)c1.

What is the InChIKey of [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate?

The InChIKey is XWVSGUKEILPBQF-YEWBUHNZSA-N. The full InChI is InChI=1S/C53H61N11O5/c1-29-16-41-40(51(55-29)54-19-34-8-11-39(67-6)18-48(34)68-7)12-13-47(41)58-52(65)42-26-63(59-32(42)4)22-35-10-15-50(57-31(35)3)62-24-44-45(25-62)46(44)28-69-53(66)43-27-64(60-33(43)5)23-36-9-14-49(56-30(36)2)61-20-37-17-38(37)21-61/h8-11,14-16,18,26-27,37-38,44-47H,12-13,17,19-25,28H2,1-7H3,(H,54,55)(H,58,65)/t37?,38?,44?,45?,46?,47-/m1/s1.

What are the key properties of [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate?

[3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 932.14 g/mol, XLogP of 6.95, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[4-[[(5R)-1-[(2,4-dimethoxyphenyl)methylamino]-3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]carbamoyl]-3-methylpyrazol-1-yl]methyl]-6-methyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 142458441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).