(1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride

C32H38ClN7O6S — CID 67540474

About (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride

(1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride (PubChem CID 67540474) has the molecular formula C32H38ClN7O6S and a molecular weight of 684.22 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride
• PubChem CID: 67540474
• Molecular Formula: C32H38ClN7O6S
• Molecular Weight: 684.22 g/mol
• Exact Mass: 683.23
• IUPAC Name: (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride
• SMILES: Cl.N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncncc4c4ccccc34)CN2C1=O
• InChI: InChI=1S/C32H37N7O6S.ClH/c33-25-11-5-3-1-2-4-8-19-15-32(19,31(42)38-46(43,44)21-12-13-21)37-28(40)26-14-20(17-39(26)30(25)41)45-29-23-10-7-6-9-22(23)24-16-34-18-35-27(24)36-29;/h4,6-10,16,18-21,25-26H,1-3,5,11-15,17,33H2,(H,37,40)(H,38,42);1H/t19-,20-,25+,26+,32-;/m1./s1
• InChIKey: VPLSGVONUYASHQ-JQLJHFJBSA-N
• XLogP: 2.28
• TPSA: 186.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.22
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

The IUPAC name of (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride (CID 67540474) is (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride is Cl.N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncncc4c4ccccc34)CN2C1=O.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

The InChIKey is VPLSGVONUYASHQ-JQLJHFJBSA-N. The full InChI is InChI=1S/C32H37N7O6S.ClH/c33-25-11-5-3-1-2-4-8-19-15-32(19,31(42)38-46(43,44)21-12-13-21)37-28(40)26-14-20(17-39(26)30(25)41)45-29-23-10-7-6-9-22(23)24-16-34-18-35-27(24)36-29;/h4,6-10,16,18-21,25-26H,1-3,5,11-15,17,33H2,(H,37,40)(H,38,42);1H/t19-,20-,25+,26+,32-;/m1./s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride?

(1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride has a molecular weight of 684.22 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride is sourced from PubChem (CID 67540474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).