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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C46H63N7O7S2 — CID 91401435

About 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91401435) has the molecular formula C46H63N7O7S2 and a molecular weight of 890.19 g/mol. Its IUPAC name is 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91401435
• Molecular Formula: C46H63N7O7S2
• Molecular Weight: 890.19 g/mol
• Exact Mass: 889.42
• IUPAC Name: 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CCCN(CC1CC1)C(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C1
• InChI: InChI=1S/C46H63N7O7S2/c1-6-20-52(24-30-14-15-30)45(56)47-32-13-11-9-7-8-10-12-31-23-46(31,44(55)51-62(57,58)34-16-17-34)50-42(54)38-21-33(26-53(38)25-32)60-40-22-36(43-49-37(27-61-43)28(2)3)48-41-29(4)39(59-5)19-18-35(40)41/h10,12,18-19,22,27-28,30-34,38H,6-9,11,13-17,20-21,23-26H2,1-5H3,(H,47,56)(H,50,54)(H,51,55)
• InChIKey: AYAFPDBVHWMKKQ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 172.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.19
LogP ≤ 5	6.82
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 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91401435) is 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCCN(CC1CC1)C(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C1.

What is the InChIKey of 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is AYAFPDBVHWMKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63N7O7S2/c1-6-20-52(24-30-14-15-30)45(56)47-32-13-11-9-7-8-10-12-31-23-46(31,44(55)51-62(57,58)34-16-17-34)50-42(54)38-21-33(26-53(38)25-32)60-40-22-36(43-49-37(27-61-43)28(2)3)48-41-29(4)39(59-5)19-18-35(40)41/h10,12,18-19,22,27-28,30-34,38H,6-9,11,13-17,20-21,23-26H2,1-5H3,(H,47,56)(H,50,54)(H,51,55).

What are the key properties of 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 890.19 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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-oxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91401435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).