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

C45H56N8O8S2 — CID 122490426

About (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-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-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 122490426) has the molecular formula C45H56N8O8S2 and a molecular weight of 901.12 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-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-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 122490426
• Molecular Formula: C45H56N8O8S2
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.37
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-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)c5[nH]ncc5C(C)C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C45H56N8O8S2/c1-24(2)31-21-46-51-39(31)41(55)48-32-13-11-9-7-8-10-12-27-20-45(27,44(57)52-63(58,59)29-14-15-29)50-40(54)35-18-28(22-53(35)43(32)56)61-37-19-33(42-49-34(23-62-42)25(3)4)47-38-26(5)36(60-6)17-16-30(37)38/h10,12,16-17,19,21,23-25,27-29,32,35H,7-9,11,13-15,18,20,22H2,1-6H3,(H,46,51)(H,48,55)(H,50,54)(H,52,57)/b12-10-/t27-,28-,32+,35+,45-/m1/s1
• InChIKey: KLDZMAPYJWLZIH-QVXKTYOCSA-N
• XLogP: 5.80
• TPSA: 214.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-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-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 122490426) is (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-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-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-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-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-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)c5[nH]ncc5C(C)C)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

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

The InChIKey is KLDZMAPYJWLZIH-QVXKTYOCSA-N. The full InChI is InChI=1S/C45H56N8O8S2/c1-24(2)31-21-46-51-39(31)41(55)48-32-13-11-9-7-8-10-12-27-20-45(27,44(57)52-63(58,59)29-14-15-29)50-40(54)35-18-28(22-53(35)43(32)56)61-37-19-33(42-49-34(23-62-42)25(3)4)47-38-26(5)36(60-6)17-16-30(37)38/h10,12,16-17,19,21,23-25,27-29,32,35H,7-9,11,13-15,18,20,22H2,1-6H3,(H,46,51)(H,48,55)(H,50,54)(H,52,57)/b12-10-/t27-,28-,32+,35+,45-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-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-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 901.12 g/mol, XLogP of 5.80, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-14-[(4-propan-2-yl-1H-pyrazole-5-carbonyl)amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 122490426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).