2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine

C32H47N3O3 — CID 177029171

IUPAC2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine
SMILESCCCCCCc1ccc2c(n1)NCCC2(C)C.COc1cccc(C(C(=O)O)N2CC(C)C2)c1C1CC1
InChIInChI=1S/C16H26N2.C16H21NO3/c1-4-5-6-7-8-13-9-10-14-15(18-13)17-12-11-16(14,2)3;1-10-8-17(9-10)15(16(18)19)12-4-3-5-13(20-2)14(12)11-6-7-11/h9-10H,4-8,11-12H2,1-3H3,(H,17,18);3-5,10-11,15H,6-9H2,1-2H3,(H,18,19)
InChIKeyYUFFNEOHINOPIN-UHFFFAOYSA-N
MW521.75 g/mol
LogP6.95
Rot. Bonds10

About 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine

2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine (PubChem CID 177029171) has the molecular formula C32H47N3O3 and a molecular weight of 521.75 g/mol. Its IUPAC name is 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine.

Molecular Properties

Compound Name2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine
PubChem CID177029171
Molecular FormulaC32H47N3O3
Molecular Weight521.75 g/mol
Exact Mass521.36
IUPAC Name2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine
SMILESCCCCCCc1ccc2c(n1)NCCC2(C)C.COc1cccc(C(C(=O)O)N2CC(C)C2)c1C1CC1
InChIInChI=1S/C16H26N2.C16H21NO3/c1-4-5-6-7-8-13-9-10-14-15(18-13)17-12-11-16(14,2)3;1-10-8-17(9-10)15(16(18)19)12-4-3-5-13(20-2)14(12)11-6-7-11/h9-10H,4-8,11-12H2,1-3H3,(H,17,18);3-5,10-11,15H,6-9H2,1-2H3,(H,18,19)
InChIKeyYUFFNEOHINOPIN-UHFFFAOYSA-N
XLogP6.95
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine?
The IUPAC name of 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine (CID 177029171) is 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine.
What is the SMILES notation for 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine?
The canonical SMILES for 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine is CCCCCCc1ccc2c(n1)NCCC2(C)C.COc1cccc(C(C(=O)O)N2CC(C)C2)c1C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine?
The InChIKey is YUFFNEOHINOPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2.C16H21NO3/c1-4-5-6-7-8-13-9-10-14-15(18-13)17-12-11-16(14,2)3;1-10-8-17(9-10)15(16(18)19)12-4-3-5-13(20-2)14(12)11-6-7-11/h9-10H,4-8,11-12H2,1-3H3,(H,17,18);3-5,10-11,15H,6-9H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine?
2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine has a molecular weight of 521.75 g/mol, XLogP of 6.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-3-methoxyphenyl)-2-(3-methylazetidin-1-yl)acetic acid;7-hexyl-4,4-dimethyl-2,3-dihydro-1H-1,8-naphthyridine is sourced from PubChem (CID 177029171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).