1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine

C29H42FN3O3 — CID 165121210

IUPAC1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESFc1cccc(C2CC2)c1.O=C(O)CCCO.c1cc2c(nc1CCCN1CCCCC1)NCCC2
InChIInChI=1S/C16H25N3.C9H9F.C4H8O3/c1-2-11-19(12-3-1)13-5-7-15-9-8-14-6-4-10-17-16(14)18-15;10-9-3-1-2-8(6-9)7-4-5-7;5-3-1-2-4(6)7/h8-9H,1-7,10-13H2,(H,17,18);1-3,6-7H,4-5H2;5H,1-3H2,(H,6,7)
InChIKeyQVBBZGYAJYSTID-UHFFFAOYSA-N
MW499.67 g/mol
LogP5.40
Rot. Bonds8

About 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine

1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 165121210) has the molecular formula C29H42FN3O3 and a molecular weight of 499.67 g/mol. Its IUPAC name is 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

Compound Name1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
PubChem CID165121210
Molecular FormulaC29H42FN3O3
Molecular Weight499.67 g/mol
Exact Mass499.32
IUPAC Name1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
SMILESFc1cccc(C2CC2)c1.O=C(O)CCCO.c1cc2c(nc1CCCN1CCCCC1)NCCC2
InChIInChI=1S/C16H25N3.C9H9F.C4H8O3/c1-2-11-19(12-3-1)13-5-7-15-9-8-14-6-4-10-17-16(14)18-15;10-9-3-1-2-8(6-9)7-4-5-7;5-3-1-2-4(6)7/h8-9H,1-7,10-13H2,(H,17,18);1-3,6-7H,4-5H2;5H,1-3H2,(H,6,7)
InChIKeyQVBBZGYAJYSTID-UHFFFAOYSA-N
XLogP5.40
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzene;3-(methylamino)propanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 165121942
1,3-dichlorobenzene;3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 165121218
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-4-carboxamide
CID 175876666
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
3-[acetyl-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]azetidin-3-yl]amino]propanoic acid
CID 134514783
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-ol
CID 165121371
3-(2,3-dihydro-1H-inden-4-yl)-3-formamidopropanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 165121202
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139467801
3-[[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2-azaspiro[3.3]heptane-6-carbonyl]amino]propanoic acid
CID 142348303
(3R)-3-(5-cyclopropyl-3-pyridinyl)-4-[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 165121366
2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174202625
(3S)-3-(3-phenylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121527

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine?
The IUPAC name of 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 165121210) is 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine.
What is the SMILES notation for 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine?
The canonical SMILES for 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine is Fc1cccc(C2CC2)c1.O=C(O)CCCO.c1cc2c(nc1CCCN1CCCCC1)NCCC2.
What is the InChIKey of 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine?
The InChIKey is QVBBZGYAJYSTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3.C9H9F.C4H8O3/c1-2-11-19(12-3-1)13-5-7-15-9-8-14-6-4-10-17-16(14)18-15;10-9-3-1-2-8(6-9)7-4-5-7;5-3-1-2-4(6)7/h8-9H,1-7,10-13H2,(H,17,18);1-3,6-7H,4-5H2;5H,1-3H2,(H,6,7).
What are the key properties of 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine?
1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 499.67 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-fluorobenzene;4-hydroxybutanoic acid;7-(3-piperidin-1-ylpropyl)-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 165121210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).