7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide

C36H45N7O3 — CID 172802004

About 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide

7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide (PubChem CID 172802004) has the molecular formula C36H45N7O3 and a molecular weight of 623.80 g/mol. Its IUPAC name is 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
• PubChem CID: 172802004
• Molecular Formula: C36H45N7O3
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.36
• IUPAC Name: 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(c2cc(C(=O)N[C@@H]3COC[C@H]3N3CCN(C)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1
• InChI: InChI=1S/C36H45N7O3/c1-4-34(44)42-19-17-40(18-20-42)32-21-28(36(45)38-30-23-46-24-33(30)41-15-13-39(3)14-16-41)37-29-22-43(12-11-27(29)32)31-10-6-9-26-8-5-7-25(2)35(26)31/h4-10,21,30,33H,1,11-20,22-24H2,2-3H3,(H,38,45)/t30-,33-/m1/s1
• InChIKey: QZKQPHJQJWRZLP-LXANVCGNSA-N
• XLogP: 2.69
• TPSA: 84.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

The IUPAC name of 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide (CID 172802004) is 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide.

What is the SMILES notation for 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

The canonical SMILES for 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide is C=CC(=O)N1CCN(c2cc(C(=O)N[C@@H]3COC[C@H]3N3CCN(C)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1.

What is the InChIKey of 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

The InChIKey is QZKQPHJQJWRZLP-LXANVCGNSA-N. The full InChI is InChI=1S/C36H45N7O3/c1-4-34(44)42-19-17-40(18-20-42)32-21-28(36(45)38-30-23-46-24-33(30)41-15-13-39(3)14-16-41)37-29-22-43(12-11-27(29)32)31-10-6-9-26-8-5-7-25(2)35(26)31/h4-10,21,30,33H,1,11-20,22-24H2,2-3H3,(H,38,45)/t30-,33-/m1/s1.

What are the key properties of 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide has a molecular weight of 623.80 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-methylnaphthalen-1-yl)-N-[(3S,4S)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 172802004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).