4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide

C30H42N6O3 — CID 139310623

About 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide

4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide (PubChem CID 139310623) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide
• PubChem CID: 139310623
• Molecular Formula: C30H42N6O3
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.33
• IUPAC Name: 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide
• SMILES: C[C@@H](C1CCOCC1)N(c1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C(C)(C)C
• InChI: InChI=1S/C30H42N6O3/c1-20(21-12-16-38-17-13-21)36(30(2,3)4)28-24-18-22(8-10-25(24)33-34-27(28)29(31)37)23-9-11-26(32-19-23)39-15-7-14-35(5)6/h8-11,18-21H,7,12-17H2,1-6H3,(H2,31,37)/t20-/m0/s1
• InChIKey: GEBYGDXKQGLCAF-FQEVSTJZSA-N
• XLogP: 4.54
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide?

The IUPAC name of 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide (CID 139310623) is 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide.

What is the SMILES notation for 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide?

The canonical SMILES for 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide is C[C@@H](C1CCOCC1)N(c1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C(C)(C)C.

What is the InChIKey of 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide?

The InChIKey is GEBYGDXKQGLCAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-20(21-12-16-38-17-13-21)36(30(2,3)4)28-24-18-22(8-10-25(24)33-34-27(28)29(31)37)23-9-11-26(32-19-23)39-15-7-14-35(5)6/h8-11,18-21H,7,12-17H2,1-6H3,(H2,31,37)/t20-/m0/s1.

What are the key properties of 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide?

4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide has a molecular weight of 534.71 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[tert-butyl-[(1S)-1-(oxan-4-yl)ethyl]amino]-6-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]cinnoline-3-carboxamide is sourced from PubChem (CID 139310623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).