(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C42H45N5O7S — CID 158340183

About (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 158340183) has the molecular formula C42H45N5O7S and a molecular weight of 763.92 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 158340183
• Molecular Formula: C42H45N5O7S
• Molecular Weight: 763.92 g/mol
• Exact Mass: 763.30
• IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1cnc(C(=O)C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1
• InChI: InChI=1S/C42H45N5O7S/c1-26-23-44-35(24-43-26)37(48)19-27-11-5-3-2-4-6-12-28-21-42(28,41(51)46-55(52,53)30-17-18-30)22-38(49)36-20-29(25-47(36)40(27)50)54-39-33-15-8-7-13-31(33)32-14-9-10-16-34(32)45-39/h6-10,12-16,23-24,27-30,36H,2-5,11,17-22,25H2,1H3,(H,46,51)/b12-6-/t27-,28-,29-,36+,42-/m1/s1
• InChIKey: GRBIITXHIRACNF-IQFLGXSSSA-N
• XLogP: 5.82
• TPSA: 165.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.92
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 158340183) is (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cnc(C(=O)C[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1.

What is the InChIKey of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is GRBIITXHIRACNF-IQFLGXSSSA-N. The full InChI is InChI=1S/C42H45N5O7S/c1-26-23-44-35(24-43-26)37(48)19-27-11-5-3-2-4-6-12-28-21-42(28,41(51)46-55(52,53)30-17-18-30)22-38(49)36-20-29(25-47(36)40(27)50)54-39-33-15-8-7-13-31(33)32-14-9-10-16-34(32)45-39/h6-10,12-16,23-24,27-30,36H,2-5,11,17-22,25H2,1H3,(H,46,51)/b12-6-/t27-,28-,29-,36+,42-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 763.92 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]-2,15-dioxo-18-phenanthridin-6-yloxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 158340183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).