8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one

C29H37N3O2 — CID 123313223

IUPAC8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one
SMILESCC(C)C1CCCC(c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C29H37N3O2/c1-19(2)20-4-3-5-23(7-6-20)26-18-24-12-15-30-29(33)27(24)28(32-26)31-25-10-8-21(9-11-25)22-13-16-34-17-14-22/h8-12,15,18-20,22-23H,3-7,13-14,16-17H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyBITHTJUSRZFOGC-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.88
Rot. Bonds5

About 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one

8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one (PubChem CID 123313223) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one
PubChem CID123313223
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one
SMILESCC(C)C1CCCC(c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C29H37N3O2/c1-19(2)20-4-3-5-23(7-6-20)26-18-24-12-15-30-29(33)27(24)28(32-26)31-25-10-8-21(9-11-25)22-13-16-34-17-14-22/h8-12,15,18-20,22-23H,3-7,13-14,16-17H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyBITHTJUSRZFOGC-UHFFFAOYSA-N
XLogP6.88
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one (CID 123313223) is 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one is CC(C)C1CCCC(c2cc3cc[nH]c(=O)c3c(Nc3ccc(C4CCOCC4)cc3)n2)CC1.
What is the InChIKey of 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one?
The InChIKey is BITHTJUSRZFOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-19(2)20-4-3-5-23(7-6-20)26-18-24-12-15-30-29(33)27(24)28(32-26)31-25-10-8-21(9-11-25)22-13-16-34-17-14-22/h8-12,15,18-20,22-23H,3-7,13-14,16-17H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one?
8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one has a molecular weight of 459.63 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(oxan-4-yl)anilino]-6-(4-propan-2-ylcycloheptyl)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 123313223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).