(1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C40H42N6O7S2 — CID 42634496

About (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 42634496) has the molecular formula C40H42N6O7S2 and a molecular weight of 782.95 g/mol. Its IUPAC name is (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 42634496
• Molecular Formula: C40H42N6O7S2
• Molecular Weight: 782.95 g/mol
• Exact Mass: 782.26
• IUPAC Name: (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: O=C(N[C@@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CC2C1=O)c1ccncc1
• InChI: InChI=1S/C40H42N6O7S2/c47-35-28-21-26(53-38-34(33-13-8-20-54-33)42-30-10-6-7-11-31(30)44-38)22-29(28)37(49)45-40(39(50)46-55(51,52)27-14-15-27)23-25(40)9-4-2-1-3-5-12-32(35)43-36(48)24-16-18-41-19-17-24/h4,6-11,13,16-20,25-29,32H,1-3,5,12,14-15,21-23H2,(H,43,48)(H,45,49)(H,46,50)/b9-4-/t25?,26-,28?,29+,32+,40+/m0/s1
• InChIKey: SSGXBAOPZHZVJD-GTWUDDGJSA-N
• XLogP: 4.90
• TPSA: 186.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	4.90
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 (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 42634496) is (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is O=C(N[C@@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CC2C1=O)c1ccncc1.

What is the InChIKey of (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is SSGXBAOPZHZVJD-GTWUDDGJSA-N. The full InChI is InChI=1S/C40H42N6O7S2/c47-35-28-21-26(53-38-34(33-13-8-20-54-33)42-30-10-6-7-11-31(30)44-38)22-29(28)37(49)45-40(39(50)46-55(51,52)27-14-15-27)23-25(40)9-4-2-1-3-5-12-32(35)43-36(48)24-16-18-41-19-17-24/h4,6-11,13,16-20,25-29,32H,1-3,5,12,14-15,21-23H2,(H,43,48)(H,45,49)(H,46,50)/b9-4-/t25?,26-,28?,29+,32+,40+/m0/s1.

What are the key properties of (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 782.95 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,7Z,14R,18S)-N-cyclopropylsulfonyl-2,15-dioxo-14-(pyridine-4-carbonylamino)-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 42634496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).