(1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C43H50N6O8S2 — CID 90816496

About (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 90816496) has the molecular formula C43H50N6O8S2 and a molecular weight of 843.04 g/mol. Its IUPAC name is (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 90816496
• Molecular Formula: C43H50N6O8S2
• Molecular Weight: 843.04 g/mol
• Exact Mass: 842.31
• IUPAC Name: (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc(CN2CCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5nc(C(C)C)cs5)nc5cc(OC)ccc45)CN3C2=O)cc1
• InChI: InChI=1S/C43H50N6O8S2/c1-26(2)36-25-58-40(45-36)35-21-38(33-17-14-30(56-4)19-34(33)44-35)57-31-20-37-39(50)46-43(41(51)47-59(53,54)32-15-16-32)22-28(43)9-7-5-6-8-18-48(42(52)49(37)24-31)23-27-10-12-29(55-3)13-11-27/h7,9-14,17,19,21,25-26,28,31-32,37H,5-6,8,15-16,18,20,22-24H2,1-4H3,(H,46,50)(H,47,51)/t28-,31-,37+,43-/m1/s1
• InChIKey: CNNGMXKDIVQFGH-XUMYIZFNSA-N
• XLogP: 6.17
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.04
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
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,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 90816496) is (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc(CN2CCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4cc(-c5nc(C(C)C)cs5)nc5cc(OC)ccc45)CN3C2=O)cc1.

What is the InChIKey of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is CNNGMXKDIVQFGH-XUMYIZFNSA-N. The full InChI is InChI=1S/C43H50N6O8S2/c1-26(2)36-25-58-40(45-36)35-21-38(33-17-14-30(56-4)19-34(33)44-35)57-31-20-37-39(50)46-43(41(51)47-59(53,54)32-15-16-32)22-28(43)9-7-5-6-8-18-48(42(52)49(37)24-31)23-27-10-12-29(55-3)13-11-27/h7,9-14,17,19,21,25-26,28,31-32,37H,5-6,8,15-16,18,20,22-24H2,1-4H3,(H,46,50)(H,47,51)/t28-,31-,37+,43-/m1/s1.

What are the key properties of (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 843.04 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,17R)-N-cyclopropylsulfonyl-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 90816496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).