7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid

C26H36N4O2 — CID 177029435

IUPAC7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid
SMILESO=CO.c1ccc(CN2CC(CN3CCC(Cc4ccc5c(n4)NCCC5)CC3)C2)cc1
InChIInChI=1S/C25H34N4.CH2O2/c1-2-5-21(6-3-1)16-29-18-22(19-29)17-28-13-10-20(11-14-28)15-24-9-8-23-7-4-12-26-25(23)27-24;2-1-3/h1-3,5-6,8-9,20,22H,4,7,10-19H2,(H,26,27);1H,(H,2,3)
InChIKeyNGQVAMBQZAESTH-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.53
Rot. Bonds6

About 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid

7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid (PubChem CID 177029435) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid.

Molecular Properties

Compound Name7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid
PubChem CID177029435
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid
SMILESO=CO.c1ccc(CN2CC(CN3CCC(Cc4ccc5c(n4)NCCC5)CC3)C2)cc1
InChIInChI=1S/C25H34N4.CH2O2/c1-2-5-21(6-3-1)16-29-18-22(19-29)17-28-13-10-20(11-14-28)15-24-9-8-23-7-4-12-26-25(23)27-24;2-1-3/h1-3,5-6,8-9,20,22H,4,7,10-19H2,(H,26,27);1H,(H,2,3)
InChIKeyNGQVAMBQZAESTH-UHFFFAOYSA-N
XLogP3.53
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-phenyl-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
CID 146608952
2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]propanedial
CID 173252783
benzyl 1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]piperidine-4-carboxylate
CID 134514749
2-(2-cyclopropyloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
CID 135312187
(2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146208816
(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylic acid
CID 135156560
tert-butyl 3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidin-1-yl]ethenyl]azetidine-1-carboxylate
CID 147972017
tert-butyl 3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethyl)piperidine-1-carboxylate
CID 12017167
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-4-carboxamide
CID 175876666
2-[(1-benzylazetidine-2-carbonyl)amino]-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 146483629
2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetic acid
CID 22570252

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid?
The IUPAC name of 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid (CID 177029435) is 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid.
What is the SMILES notation for 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid?
The canonical SMILES for 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid is O=CO.c1ccc(CN2CC(CN3CCC(Cc4ccc5c(n4)NCCC5)CC3)C2)cc1.
What is the InChIKey of 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid?
The InChIKey is NGQVAMBQZAESTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4.CH2O2/c1-2-5-21(6-3-1)16-29-18-22(19-29)17-28-13-10-20(11-14-28)15-24-9-8-23-7-4-12-26-25(23)27-24;2-1-3/h1-3,5-6,8-9,20,22H,4,7,10-19H2,(H,26,27);1H,(H,2,3).
What are the key properties of 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid?
7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid has a molecular weight of 436.60 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(1-benzylazetidin-3-yl)methyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine;formic acid is sourced from PubChem (CID 177029435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).