(1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide

C54H68N4O2 — CID 177144254

About (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide

(1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide (PubChem CID 177144254) has the molecular formula C54H68N4O2 and a molecular weight of 805.16 g/mol. Its IUPAC name is (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide
• PubChem CID: 177144254
• Molecular Formula: C54H68N4O2
• Molecular Weight: 805.16 g/mol
• Exact Mass: 804.53
• IUPAC Name: (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide
• SMILES: CC(C)C1=C2C3=CC=C(C(=O)Nc4ccccc4)C[C@H](N(C)CCC(C)C4=C5C6=CC=C(C(=O)Nc7ccccc7)C[C@@H]7N(C)[C@@]67CC[C@@]5(C)CC4)[C@]3(C)CC[C@@]2(C)CC1
• InChI: InChI=1S/C54H68N4O2/c1-35(2)41-23-26-51(4)28-30-53(6)43(47(41)51)21-19-37(49(59)55-39-15-11-9-12-16-39)33-45(53)57(7)32-25-36(3)42-24-27-52(5)29-31-54-44(48(42)52)22-20-38(34-46(54)58(54)8)50(60)56-40-17-13-10-14-18-40/h9-22,35-36,45-46H,23-34H2,1-8H3,(H,55,59)(H,56,60)/t36?,45-,46-,51+,52+,53+,54-,58?/m0/s1
• InChIKey: XZJNUPADRMRGJF-AIVXUPSMSA-N
• XLogP: 11.60
• TPSA: 64.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.16
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide?

The IUPAC name of (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide (CID 177144254) is (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide.

What is the SMILES notation for (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide?

The canonical SMILES for (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide is CC(C)C1=C2C3=CC=C(C(=O)Nc4ccccc4)C[C@H](N(C)CCC(C)C4=C5C6=CC=C(C(=O)Nc7ccccc7)C[C@@H]7N(C)[C@@]67CC[C@@]5(C)CC4)[C@]3(C)CC[C@@]2(C)CC1.

What is the InChIKey of (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide?

The InChIKey is XZJNUPADRMRGJF-AIVXUPSMSA-N. The full InChI is InChI=1S/C54H68N4O2/c1-35(2)41-23-26-51(4)28-30-53(6)43(47(41)51)21-19-37(49(59)55-39-15-11-9-12-16-39)33-45(53)57(7)32-25-36(3)42-24-27-52(5)29-31-54-44(48(42)52)22-20-38(34-46(54)58(54)8)50(60)56-40-17-13-10-14-18-40/h9-22,35-36,45-46H,23-34H2,1-8H3,(H,55,59)(H,56,60)/t36?,45-,46-,51+,52+,53+,54-,58?/m0/s1.

What are the key properties of (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide?

(1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide has a molecular weight of 805.16 g/mol, XLogP of 11.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,14S)-7-[4-[[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl]-methylamino]butan-2-yl]-4,15-dimethyl-N-phenyl-15-azatetracyclo[7.6.0.01,14.04,8]pentadeca-7,9,11-triene-12-carboxamide is sourced from PubChem (CID 177144254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).