(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C41H51N5O9S2 — CID 53246435

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 53246435) has the molecular formula C41H51N5O9S2 and a molecular weight of 822.02 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 53246435
• Molecular Formula: C41H51N5O9S2
• Molecular Weight: 822.02 g/mol
• Exact Mass: 821.31
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ccc(C)s5)C(=O)N4C3)cc(OC(C)C)nc2c1C
• InChI: InChI=1S/C41H51N5O9S2/c1-23(2)54-35-20-33(29-16-17-32(53-5)25(4)36(29)43-35)55-27-19-31-37(47)44-41(40(50)45-57(51,52)28-14-15-28)21-26(41)11-9-7-6-8-10-12-30(39(49)46(31)22-27)42-38(48)34-18-13-24(3)56-34/h9,11,13,16-18,20,23,26-28,30-31H,6-8,10,12,14-15,19,21-22H2,1-5H3,(H,42,48)(H,44,47)(H,45,50)/b11-9-/t26-,27-,30+,31+,41-/m1/s1
• InChIKey: JVKSYIZNZLUQFW-KKTZSSCTSA-N
• XLogP: 4.86
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.02
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 53246435) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)c5ccc(C)s5)C(=O)N4C3)cc(OC(C)C)nc2c1C.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is JVKSYIZNZLUQFW-KKTZSSCTSA-N. The full InChI is InChI=1S/C41H51N5O9S2/c1-23(2)54-35-20-33(29-16-17-32(53-5)25(4)36(29)43-35)55-27-19-31-37(47)44-41(40(50)45-57(51,52)28-14-15-28)21-26(41)11-9-7-6-8-10-12-30(39(49)46(31)22-27)42-38(48)34-18-13-24(3)56-34/h9,11,13,16-18,20,23,26-28,30-31H,6-8,10,12,14-15,19,21-22H2,1-5H3,(H,42,48)(H,44,47)(H,45,50)/b11-9-/t26-,27-,30+,31+,41-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 822.02 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-methoxy-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-14-[(5-methylthiophene-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 53246435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).