3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide

C30H32ClN9O2 — CID 171066441

About 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide

3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide (PubChem CID 171066441) has the molecular formula C30H32ClN9O2 and a molecular weight of 586.10 g/mol. Its IUPAC name is 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide
• PubChem CID: 171066441
• Molecular Formula: C30H32ClN9O2
• Molecular Weight: 586.10 g/mol
• Exact Mass: 585.24
• IUPAC Name: 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide
• SMILES: O=C(CCNCc1ccc(OC2CCC2)c(Cl)c1)NCCCNc1nc2cc(-c3nn[nH]n3)ccc2c2cnccc12
• InChI: InChI=1S/C30H32ClN9O2/c31-25-15-19(5-8-27(25)42-21-3-1-4-21)17-32-14-10-28(41)34-11-2-12-35-30-23-9-13-33-18-24(23)22-7-6-20(16-26(22)36-30)29-37-39-40-38-29/h5-9,13,15-16,18,21,32H,1-4,10-12,14,17H2,(H,34,41)(H,35,36)(H,37,38,39,40)
• InChIKey: YHTPILOMXQLIMP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 142.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.10
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide?

The IUPAC name of 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide (CID 171066441) is 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide.

What is the SMILES notation for 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide?

The canonical SMILES for 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide is O=C(CCNCc1ccc(OC2CCC2)c(Cl)c1)NCCCNc1nc2cc(-c3nn[nH]n3)ccc2c2cnccc12.

What is the InChIKey of 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide?

The InChIKey is YHTPILOMXQLIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9O2/c31-25-15-19(5-8-27(25)42-21-3-1-4-21)17-32-14-10-28(41)34-11-2-12-35-30-23-9-13-33-18-24(23)22-7-6-20(16-26(22)36-30)29-37-39-40-38-29/h5-9,13,15-16,18,21,32H,1-4,10-12,14,17H2,(H,34,41)(H,35,36)(H,37,38,39,40).

What are the key properties of 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide?

3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide has a molecular weight of 586.10 g/mol, XLogP of 4.65, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-4-cyclobutyloxyphenyl)methylamino]-N-[3-[[8-(2H-tetrazol-5-yl)benzo[c][2,6]naphthyridin-5-yl]amino]propyl]propanamide is sourced from PubChem (CID 171066441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).