methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine

C22H30N4O2 — CID 142277672

IUPACmethyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine
SMILESCOC(=O)CC/C=C/CCCCc1ccc2c(n1)NCCC2.c1cncnc1
InChIInChI=1S/C18H26N2O2.C4H4N2/c1-22-17(21)11-7-5-3-2-4-6-10-16-13-12-15-9-8-14-19-18(15)20-16;1-2-5-4-6-3-1/h3,5,12-13H,2,4,6-11,14H2,1H3,(H,19,20);1-4H/b5-3+;
InChIKeyCLDVQBKFXYJQEJ-WGCWOXMQSA-N
MW382.51 g/mol
LogP4.14
Rot. Bonds8

About methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine

methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine (PubChem CID 142277672) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine.

Molecular Properties

Compound Namemethyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine
PubChem CID142277672
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Namemethyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine
SMILESCOC(=O)CC/C=C/CCCCc1ccc2c(n1)NCCC2.c1cncnc1
InChIInChI=1S/C18H26N2O2.C4H4N2/c1-22-17(21)11-7-5-3-2-4-6-10-16-13-12-15-9-8-14-19-18(15)20-16;1-2-5-4-6-3-1/h3,5,12-13H,2,4,6-11,14H2,1H3,(H,19,20);1-4H/b5-3+;
InChIKeyCLDVQBKFXYJQEJ-WGCWOXMQSA-N
XLogP4.14
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

7-[(E)-7-pyrimidin-5-ylhept-6-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 142134028
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886
methyl (E,3R)-3-(3-fluoro-4-phenylmethoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
CID 154643167
3-(4-methoxyphenyl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 118721325
ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
CID 11224366
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
methyl 4-[3-fluoropropyl-[(1S)-1-(phenylmethoxycarbonylamino)-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoate
CID 170983210
N-ethyl-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentan-1-amine
CID 154031401
2-(3-methoxypropanoylamino)-4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid
CID 146660534
(3R)-3-(5-methoxy-3-pyridinyl)-5-oxo-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 70091213
tert-butyl N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 54085210
3,3-dimethyl-2-[2-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]ethyl]butanoic acid;ethane
CID 153402679

Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine?
The IUPAC name of methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine (CID 142277672) is methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine.
What is the SMILES notation for methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine?
The canonical SMILES for methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine is COC(=O)CC/C=C/CCCCc1ccc2c(n1)NCCC2.c1cncnc1.
What is the InChIKey of methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine?
The InChIKey is CLDVQBKFXYJQEJ-WGCWOXMQSA-N. The full InChI is InChI=1S/C18H26N2O2.C4H4N2/c1-22-17(21)11-7-5-3-2-4-6-10-16-13-12-15-9-8-14-19-18(15)20-16;1-2-5-4-6-3-1/h3,5,12-13H,2,4,6-11,14H2,1H3,(H,19,20);1-4H/b5-3+;.
What are the key properties of methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine?
methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine has a molecular weight of 382.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate;pyrimidine is sourced from PubChem (CID 142277672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).