acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one

C25H27N3O2 — CID 142225683

IUPACacetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one
SMILESC#C.C=C/C=C(\C)Nc1cc(=O)c2c(C)cc(C(O)CC)nc2n1-c1ccccc1
InChIInChI=1S/C23H25N3O2.C2H2/c1-5-10-16(4)24-21-14-20(28)22-15(3)13-18(19(27)6-2)25-23(22)26(21)17-11-8-7-9-12-17;1-2/h5,7-14,19,24,27H,1,6H2,2-4H3;1-2H/b16-10+;
InChIKeyMODSLDNGNFCKNB-QFHYWFJHSA-N
MW401.51 g/mol
LogP4.89
Rot. Bonds6

About acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one

acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one (PubChem CID 142225683) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Nameacetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one
PubChem CID142225683
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Nameacetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one
SMILESC#C.C=C/C=C(\C)Nc1cc(=O)c2c(C)cc(C(O)CC)nc2n1-c1ccccc1
InChIInChI=1S/C23H25N3O2.C2H2/c1-5-10-16(4)24-21-14-20(28)22-15(3)13-18(19(27)6-2)25-23(22)26(21)17-11-8-7-9-12-17;1-2/h5,7-14,19,24,27H,1,6H2,2-4H3;1-2H/b16-10+;
InChIKeyMODSLDNGNFCKNB-QFHYWFJHSA-N
XLogP4.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-ethyl-7-(3-hydroxy-3-phenyl-but-1-ynyl)-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 25123666
5-(Ethylamino)-7-[4-(1-hydroxycyclobutyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 50924273
5-(Cyclopropylamino)-7-[4-(hydroxymethyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 50924738
7-[4-(1-Hydroxyethyl)phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50924742
5-Amino-7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66958868
7-[4-(Hydroxymethyl)phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959277
7-[4-(1-Hydroxycyclobutyl)phenyl]-5-(2-methoxyethylamino)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959282
5-[(1-Hydroxy-2-methylpropan-2-yl)amino]-7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959374
5-(Ethylamino)-7-[4-(2-hydroxypropan-2-yl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959546
5-(Ethylamino)-7-[4-(1-hydroxycyclopentyl)phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959557
7-[6-(1-Hydroxyethyl)-3-pyridinyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959588
7-[4-(1-Hydroxycyclopentyl)phenyl]-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 66959590

Frequently Asked Questions

What is the IUPAC name of acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one?
The IUPAC name of acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one (CID 142225683) is acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one.
What is the SMILES notation for acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one?
The canonical SMILES for acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one is C#C.C=C/C=C(\C)Nc1cc(=O)c2c(C)cc(C(O)CC)nc2n1-c1ccccc1.
What is the InChIKey of acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one?
The InChIKey is MODSLDNGNFCKNB-QFHYWFJHSA-N. The full InChI is InChI=1S/C23H25N3O2.C2H2/c1-5-10-16(4)24-21-14-20(28)22-15(3)13-18(19(27)6-2)25-23(22)26(21)17-11-8-7-9-12-17;1-2/h5,7-14,19,24,27H,1,6H2,2-4H3;1-2H/b16-10+;.
What are the key properties of acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one?
acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one has a molecular weight of 401.51 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;7-(1-hydroxypropyl)-5-methyl-2-[[(2E)-penta-2,4-dien-2-yl]amino]-1-phenyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 142225683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).