trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide

C50H63N7O6S — CID 143898004

About trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide

trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide (PubChem CID 143898004) has the molecular formula C50H63N7O6S and a molecular weight of 890.16 g/mol. Its IUPAC name is trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide
• PubChem CID: 143898004
• Molecular Formula: C50H63N7O6S
• Molecular Weight: 890.16 g/mol
• Exact Mass: 889.46
• IUPAC Name: trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide
• SMILES: COc1ccc2c(O[C@H]3CC(CC(=O)[C@H](CCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NN(O)C4(C)CC4)Nc4ccc(C#N)cc4)CC[C@H](C(N)=O)C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C50H63N7O6S/c1-30(2)42-29-64-49(55-42)41-27-45(38-19-20-44(62-5)31(3)46(38)54-41)63-37-23-33(13-16-35(25-37)47(52)59)24-43(58)40(53-36-17-14-32(28-51)15-18-36)12-10-8-6-7-9-11-34-26-39(34)48(60)56-57(61)50(4)21-22-50/h9,11,14-15,17-20,27,29-30,33-35,37,39-40,53,61H,6-8,10,12-13,16,21-26H2,1-5H3,(H2,52,59)(H,56,60)/b11-9-/t33?,34-,35+,37+,39+,40+/m1/s1
• InChIKey: ZFDHNNWELHQSIO-ORLJRPCJSA-N
• XLogP: 9.57
• TPSA: 192.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.16
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide?

The IUPAC name of trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide (CID 143898004) is trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide.

What is the SMILES notation for trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide?

The canonical SMILES for trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide is COc1ccc2c(O[C@H]3CC(CC(=O)[C@H](CCCCC/C=C\[C@@H]4C[C@@H]4C(=O)NN(O)C4(C)CC4)Nc4ccc(C#N)cc4)CC[C@H](C(N)=O)C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide?

The InChIKey is ZFDHNNWELHQSIO-ORLJRPCJSA-N. The full InChI is InChI=1S/C50H63N7O6S/c1-30(2)42-29-64-49(55-42)41-27-45(38-19-20-44(62-5)31(3)46(38)54-41)63-37-23-33(13-16-35(25-37)47(52)59)24-43(58)40(53-36-17-14-32(28-51)15-18-36)12-10-8-6-7-9-11-34-26-39(34)48(60)56-57(61)50(4)21-22-50/h9,11,14-15,17-20,27,29-30,33-35,37,39-40,53,61H,6-8,10,12-13,16,21-26H2,1-5H3,(H2,52,59)(H,56,60)/b11-9-/t33?,34-,35+,37+,39+,40+/m1/s1.

What are the key properties of trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide?

trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide has a molecular weight of 890.16 g/mol, XLogP of 9.57, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-5-[(Z,3S)-3-(4-cyanoanilino)-10-[(1S,2S)-2-[[hydroxy-(1-methylcyclopropyl)amino]carbamoyl]cyclopropyl]-2-oxodec-9-enyl]-3-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycycloheptane-1-carboxamide is sourced from PubChem (CID 143898004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).