7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide

C34H30N6O4 — CID 118004093

About 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide

7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide (PubChem CID 118004093) has the molecular formula C34H30N6O4 and a molecular weight of 586.65 g/mol. Its IUPAC name is 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
• PubChem CID: 118004093
• Molecular Formula: C34H30N6O4
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.23
• IUPAC Name: 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)ncc2cccnc12)c1cc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C34H30N6O4/c1-21(39-33(42)29-30-24(12-7-16-36-30)20-38-31(29)35)26-19-23-10-5-9-22(11-6-17-37-32(41)27-15-8-18-44-27)28(23)34(43)40(26)25-13-3-2-4-14-25/h2-5,7,9-10,12-14,16,19-21,27H,8,15,17-18H2,1H3,(H2,35,38)(H,37,41)(H,39,42)/t21-,27+/m0/s1
• InChIKey: QEGANPVVDCTETB-KDYSTLNUSA-N
• XLogP: 3.65
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The IUPAC name of 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide (CID 118004093) is 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

What is the SMILES notation for 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The canonical SMILES for 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide is C[C@H](NC(=O)c1c(N)ncc2cccnc12)c1cc2cccc(C#CCNC(=O)[C@H]3CCCO3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The InChIKey is QEGANPVVDCTETB-KDYSTLNUSA-N. The full InChI is InChI=1S/C34H30N6O4/c1-21(39-33(42)29-30-24(12-7-16-36-30)20-38-31(29)35)26-19-23-10-5-9-22(11-6-17-37-32(41)27-15-8-18-44-27)28(23)34(43)40(26)25-13-3-2-4-14-25/h2-5,7,9-10,12-14,16,19-21,27H,8,15,17-18H2,1H3,(H2,35,38)(H,37,41)(H,39,42)/t21-,27+/m0/s1.

What are the key properties of 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide has a molecular weight of 586.65 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 118004093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).