methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C34H39N7O8S — CID 46840878

About methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 46840878) has the molecular formula C34H39N7O8S and a molecular weight of 705.79 g/mol. Its IUPAC name is methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 46840878
• Molecular Formula: C34H39N7O8S
• Molecular Weight: 705.79 g/mol
• Exact Mass: 705.26
• IUPAC Name: methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COC(=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](Oc3nc4ncncc4c4ccccc34)CN2C1=O
• InChI: InChI=1S/C34H39N7O8S/c1-48-33(45)37-26-12-6-4-2-3-5-9-20-16-34(20,32(44)40-50(46,47)22-13-14-22)39-29(42)27-15-21(18-41(27)31(26)43)49-30-24-11-8-7-10-23(24)25-17-35-19-36-28(25)38-30/h5,7-11,17,19-22,26-27H,2-4,6,12-16,18H2,1H3,(H,37,45)(H,39,42)(H,40,44)/b9-5-/t20-,21-,26+,27+,34-/m1/s1
• InChIKey: FKUUBZVVGVVZOH-VPFGYGRRSA-N
• XLogP: 2.25
• TPSA: 198.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.79
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 46840878) is methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC(=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](Oc3nc4ncncc4c4ccccc34)CN2C1=O.

What is the InChIKey of methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is FKUUBZVVGVVZOH-VPFGYGRRSA-N. The full InChI is InChI=1S/C34H39N7O8S/c1-48-33(45)37-26-12-6-4-2-3-5-9-20-16-34(20,32(44)40-50(46,47)22-13-14-22)39-29(42)27-15-21(18-41(27)31(26)43)49-30-24-11-8-7-10-23(24)25-17-35-19-36-28(25)38-30/h5,7-11,17,19-22,26-27H,2-4,6,12-16,18H2,1H3,(H,37,45)(H,39,42)(H,40,44)/b9-5-/t20-,21-,26+,27+,34-/m1/s1.

What are the key properties of methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 705.79 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 46840878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).