[1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone

C51H63Cl2N11O5 — CID 145315885

About [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone

[1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone (PubChem CID 145315885) has the molecular formula C51H63Cl2N11O5 and a molecular weight of 981.04 g/mol. Its IUPAC name is [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone
• PubChem CID: 145315885
• Molecular Formula: C51H63Cl2N11O5
• Molecular Weight: 981.04 g/mol
• Exact Mass: 979.44
• IUPAC Name: [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone
• SMILES: CN(Cc1ccc(C2CN(C(=O)c3cnn(C(=O)N4C[C@H]5CC(N(C)Cc6ccccc6Cl)C[C@H]5C4)c3)CCO2)cc1Cl)C1C[C@@H]2CN(C(=O)n3cc(C(=O)N4CCN(C5CC5)CC4)cn3)C[C@@H]2C1
• InChI: InChI=1S/C51H63Cl2N11O5/c1-56(24-34-5-3-4-6-45(34)52)43-17-36-26-62(27-37(36)18-43)51(68)64-31-41(23-55-64)49(66)60-15-16-69-47(32-60)33-7-8-35(46(53)21-33)25-57(2)44-19-38-28-61(29-39(38)20-44)50(67)63-30-40(22-54-63)48(65)59-13-11-58(12-14-59)42-9-10-42/h3-8,21-23,30-31,36-39,42-44,47H,9-20,24-29,32H2,1-2H3/t36-,37+,38-,39+,43?,44?,47?
• InChIKey: VSWFMSNPAKWBGY-DMHYYIJKSA-N
• XLogP: 6.14
• TPSA: 135.83 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.04
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone?

The IUPAC name of [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone (CID 145315885) is [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone.

What is the SMILES notation for [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone?

The canonical SMILES for [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone is CN(Cc1ccc(C2CN(C(=O)c3cnn(C(=O)N4C[C@H]5CC(N(C)Cc6ccccc6Cl)C[C@H]5C4)c3)CCO2)cc1Cl)C1C[C@@H]2CN(C(=O)n3cc(C(=O)N4CCN(C5CC5)CC4)cn3)C[C@@H]2C1.

What is the InChIKey of [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone?

The InChIKey is VSWFMSNPAKWBGY-DMHYYIJKSA-N. The full InChI is InChI=1S/C51H63Cl2N11O5/c1-56(24-34-5-3-4-6-45(34)52)43-17-36-26-62(27-37(36)18-43)51(68)64-31-41(23-55-64)49(66)60-15-16-69-47(32-60)33-7-8-35(46(53)21-33)25-57(2)44-19-38-28-61(29-39(38)20-44)50(67)63-30-40(22-54-63)48(65)59-13-11-58(12-14-59)42-9-10-42/h3-8,21-23,30-31,36-39,42-44,47H,9-20,24-29,32H2,1-2H3/t36-,37+,38-,39+,43?,44?,47?.

What are the key properties of [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone?

[1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone has a molecular weight of 981.04 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3aS,6aR)-5-[[4-[4-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-4-carbonyl]morpholin-2-yl]-2-chlorophenyl]methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-(4-cyclopropylpiperazin-1-yl)methanone is sourced from PubChem (CID 145315885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).