trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide

C38H52N6O5S — CID 143401565

About trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide

trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide (PubChem CID 143401565) has the molecular formula C38H52N6O5S and a molecular weight of 704.94 g/mol. Its IUPAC name is trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide
• PubChem CID: 143401565
• Molecular Formula: C38H52N6O5S
• Molecular Weight: 704.94 g/mol
• Exact Mass: 704.37
• IUPAC Name: trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide
• SMILES: COc1ccc2c(O[C@H]3CC[C@H](C(=O)N[C@]4(C(=O)NSC5CC5)CC4/C=C\CCCCN(C)CO)C3)cc(-n3ccc(C(C)C)n3)nc2c1C
• InChI: InChI=1S/C38H52N6O5S/c1-24(2)31-17-19-44(41-31)34-21-33(30-15-16-32(48-5)25(3)35(30)39-34)49-28-12-11-26(20-28)36(46)40-38(37(47)42-50-29-13-14-29)22-27(38)10-8-6-7-9-18-43(4)23-45/h8,10,15-17,19,21,24,26-29,45H,6-7,9,11-14,18,20,22-23H2,1-5H3,(H,40,46)(H,42,47)/b10-8-/t26-,27?,28-,38+/m0/s1
• InChIKey: MWSBWLBIAFTTOI-DAEYYHLOSA-N
• XLogP: 5.82
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.94
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide?

The IUPAC name of trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide (CID 143401565) is trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide?

The canonical SMILES for trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide is COc1ccc2c(O[C@H]3CC[C@H](C(=O)N[C@]4(C(=O)NSC5CC5)CC4/C=C\CCCCN(C)CO)C3)cc(-n3ccc(C(C)C)n3)nc2c1C.

What is the InChIKey of trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide?

The InChIKey is MWSBWLBIAFTTOI-DAEYYHLOSA-N. The full InChI is InChI=1S/C38H52N6O5S/c1-24(2)31-17-19-44(41-31)34-21-33(30-15-16-32(48-5)25(3)35(30)39-34)49-28-12-11-26(20-28)36(46)40-38(37(47)42-50-29-13-14-29)22-27(38)10-8-6-7-9-18-43(4)23-45/h8,10,15-17,19,21,24,26-29,45H,6-7,9,11-14,18,20,22-23H2,1-5H3,(H,40,46)(H,42,47)/b10-8-/t26-,27?,28-,38+/m0/s1.

What are the key properties of trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide?

trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide has a molecular weight of 704.94 g/mol, XLogP of 5.82, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-N-[(1R)-1-(cyclopropylsulfanylcarbamoyl)-2-[(Z)-6-[hydroxymethyl(methyl)amino]hex-1-enyl]cyclopropyl]-3-[7-methoxy-8-methyl-2-(3-propan-2-ylpyrazol-1-yl)quinolin-4-yl]oxycyclopentane-1-carboxamide is sourced from PubChem (CID 143401565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).