7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one

C27H28N2O2 — CID 164616642

IUPAC7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCNCC3CC3c3cccc4ccccc34)cc2[nH]1
InChIInChI=1S/C27H28N2O2/c30-27-13-11-20-10-12-22(17-26(20)29-27)31-15-4-3-14-28-18-21-16-25(21)24-9-5-7-19-6-1-2-8-23(19)24/h1-2,5-13,17,21,25,28H,3-4,14-16,18H2,(H,29,30)
InChIKeyPPICFYYJZAROHJ-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.23
Rot. Bonds9

About 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one

7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one (PubChem CID 164616642) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one
PubChem CID164616642
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one
SMILESO=c1ccc2ccc(OCCCCNCC3CC3c3cccc4ccccc34)cc2[nH]1
InChIInChI=1S/C27H28N2O2/c30-27-13-11-20-10-12-22(17-26(20)29-27)31-15-4-3-14-28-18-21-16-25(21)24-9-5-7-19-6-1-2-8-23(19)24/h1-2,5-13,17,21,25,28H,3-4,14-16,18H2,(H,29,30)
InChIKeyPPICFYYJZAROHJ-UHFFFAOYSA-N
XLogP5.23
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one?
The IUPAC name of 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one (CID 164616642) is 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one is O=c1ccc2ccc(OCCCCNCC3CC3c3cccc4ccccc34)cc2[nH]1.
What is the InChIKey of 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one?
The InChIKey is PPICFYYJZAROHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-27-13-11-20-10-12-22(17-26(20)29-27)31-15-4-3-14-28-18-21-16-25(21)24-9-5-7-19-6-1-2-8-23(19)24/h1-2,5-13,17,21,25,28H,3-4,14-16,18H2,(H,29,30).
What are the key properties of 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one?
7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one has a molecular weight of 412.53 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-naphthalen-1-ylcyclopropyl)methylamino]butoxy]-1H-quinolin-2-one is sourced from PubChem (CID 164616642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).