(1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride

C33H39ClN6O6S — CID 67539692

About (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride

(1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride (PubChem CID 67539692) has the molecular formula C33H39ClN6O6S and a molecular weight of 683.23 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride
• PubChem CID: 67539692
• Molecular Formula: C33H39ClN6O6S
• Molecular Weight: 683.23 g/mol
• Exact Mass: 682.23
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride
• SMILES: Cl.N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncccc4c4ccccc34)CN2C1=O
• InChI: InChI=1S/C33H38N6O6S.ClH/c34-26-13-5-3-1-2-4-9-20-18-33(20,32(42)38-46(43,44)22-14-15-22)37-29(40)27-17-21(19-39(27)31(26)41)45-30-25-11-7-6-10-23(25)24-12-8-16-35-28(24)36-30;/h4,6-12,16,20-22,26-27H,1-3,5,13-15,17-19,34H2,(H,37,40)(H,38,42);1H/b9-4-;/t20-,21-,26+,27+,33-;/m1./s1
• InChIKey: UBQDUIXDSYIAPI-YYEAHIOASA-N
• XLogP: 2.88
• TPSA: 173.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.23
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

The IUPAC name of (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride (CID 67539692) is (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride.

What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride is Cl.N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncccc4c4ccccc34)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

The InChIKey is UBQDUIXDSYIAPI-YYEAHIOASA-N. The full InChI is InChI=1S/C33H38N6O6S.ClH/c34-26-13-5-3-1-2-4-9-20-18-33(20,32(42)38-46(43,44)22-14-15-22)37-29(40)27-17-21(19-39(27)31(26)41)45-30-25-11-7-6-10-23(25)24-12-8-16-35-28(24)36-30;/h4,6-12,16,20-22,26-27H,1-3,5,13-15,17-19,34H2,(H,37,40)(H,38,42);1H/b9-4-;/t20-,21-,26+,27+,33-;/m1./s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

(1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride has a molecular weight of 683.23 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride is sourced from PubChem (CID 67539692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).