1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one

C24H27ClN4O2 — CID 137497921

About 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 137497921) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 137497921
• Molecular Formula: C24H27ClN4O2
• Molecular Weight: 438.96 g/mol
• Exact Mass: 438.18
• IUPAC Name: 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CCc3c(ccnc3CNc3cc(C4CC4)c(Cl)cc3O)C2)C1
• InChI: InChI=1S/C24H27ClN4O2/c1-2-24(31)29-13-17(14-29)28-8-6-18-16(12-28)5-7-26-22(18)11-27-21-9-19(15-3-4-15)20(25)10-23(21)30/h2,5,7,9-10,15,17,27,30H,1,3-4,6,8,11-14H2
• InChIKey: VZZAAWPSPHTCDJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.96
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one (CID 137497921) is 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCc3c(ccnc3CNc3cc(C4CC4)c(Cl)cc3O)C2)C1.

What is the InChIKey of 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is VZZAAWPSPHTCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-2-24(31)29-13-17(14-29)28-8-6-18-16(12-28)5-7-26-22(18)11-27-21-9-19(15-3-4-15)20(25)10-23(21)30/h2,5,7,9-10,15,17,27,30H,1,3-4,6,8,11-14H2.

What are the key properties of 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 438.96 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[(4-chloro-5-cyclopropyl-2-hydroxyanilino)methyl]-3,4-dihydro-1H-2,6-naphthyridin-2-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137497921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).