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

C46H61N7O8S2 — CID 59434820

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

(1S,4R,6S,7Z,14S,18R)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 59434820) has the molecular formula C46H61N7O8S2 and a molecular weight of 904.17 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 59434820
• Molecular Formula: C46H61N7O8S2
• Molecular Weight: 904.17 g/mol
• Exact Mass: 903.40
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCCN(CC1CC1)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C1=O
• InChI: InChI=1S/C46H61N7O8S2/c1-6-20-52(24-29-14-15-29)45(57)49-34-13-11-9-7-8-10-12-30-23-46(30,44(56)51-63(58,59)32-16-17-32)50-41(54)37-21-31(25-53(37)43(34)55)61-39-22-35(42-48-36(26-62-42)27(2)3)47-40-28(4)38(60-5)19-18-33(39)40/h10,12,18-19,22,26-27,29-32,34,37H,6-9,11,13-17,20-21,23-25H2,1-5H3,(H,49,57)(H,50,54)(H,51,56)/b12-10-/t30-,31-,34+,37+,46-/m1/s1
• InChIKey: PEZDHDKGWSRSJP-OZOVORNCSA-N
• XLogP: 6.35
• TPSA: 189.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.17
LogP ≤ 5	6.35
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)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 59434820) is (1S,4R,6S,7Z,14S,18R)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-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)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCCN(CC1CC1)C(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C1=O.

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

The InChIKey is PEZDHDKGWSRSJP-OZOVORNCSA-N. The full InChI is InChI=1S/C46H61N7O8S2/c1-6-20-52(24-29-14-15-29)45(57)49-34-13-11-9-7-8-10-12-30-23-46(30,44(56)51-63(58,59)32-16-17-32)50-41(54)37-21-31(25-53(37)43(34)55)61-39-22-35(42-48-36(26-62-42)27(2)3)47-40-28(4)38(60-5)19-18-33(39)40/h10,12,18-19,22,26-27,29-32,34,37H,6-9,11,13-17,20-21,23-25H2,1-5H3,(H,49,57)(H,50,54)(H,51,56)/b12-10-/t30-,31-,34+,37+,46-/m1/s1.

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

(1S,4R,6S,7Z,14S,18R)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 904.17 g/mol, XLogP of 6.35, 13 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)-14-[[cyclopropylmethyl(propyl)carbamoyl]amino]-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 59434820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).