4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid

C20H25N5O3 — CID 155329737

IUPAC4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc(/N=C(N)/C=C(/C)N)cc3cccnc23)CC1
InChIInChI=1S/C20H25N5O3/c1-12(21)10-15(22)24-16-11-14-4-3-9-23-17(14)18(25-16)13-5-7-20(28-2,8-6-13)19(26)27/h3-4,9-11,13H,5-8,21H2,1-2H3,(H,26,27)(H2,22,24,25)/b12-10-
InChIKeyQPRIACMKHKFRAM-BENRWUELSA-N
MW383.45 g/mol
LogP2.61
Rot. Bonds5

About 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid

4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid (PubChem CID 155329737) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid
PubChem CID155329737
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(c2nc(/N=C(N)/C=C(/C)N)cc3cccnc23)CC1
InChIInChI=1S/C20H25N5O3/c1-12(21)10-15(22)24-16-11-14-4-3-9-23-17(14)18(25-16)13-5-7-20(28-2,8-6-13)19(26)27/h3-4,9-11,13H,5-8,21H2,1-2H3,(H,26,27)(H2,22,24,25)/b12-10-
InChIKeyQPRIACMKHKFRAM-BENRWUELSA-N
XLogP2.61
TPSA136.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexane-1-carboxylic acid
CID 56849068
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
(Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide
CID 146645223
(1-carbamoyl-4-hydroxycyclohexyl) 8-hydroxyquinoline-7-carboxylate
CID 57296983
(1-methoxycyclobutyl)-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 116707061
methyl 8-oxopyrano[3,4-b]pyridine-6-carboxylate
CID 122714828
(2-amino-3-pyridinyl)-(1-methoxycyclohexyl)methanone
CID 116748021
methyl 3-(6-fluoroquinolin-8-yl)oxycyclobutane-1-carboxylate
CID 139369211
methyl 8-(cyclopropylcarbamoylamino)quinoline-6-carboxylate
CID 170992823
acetic acid;bis(palladium);bis(quinolin-8-ol)
CID 171726767
8-(methylamino)quinoline-6-carboxylic acid
CID 170992656
4-methoxy-1-phenylpiperidine-4-carboxylic acid
CID 106821204

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid (CID 155329737) is 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid is COC1(C(=O)O)CCC(c2nc(/N=C(N)/C=C(/C)N)cc3cccnc23)CC1.
What is the InChIKey of 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid?
The InChIKey is QPRIACMKHKFRAM-BENRWUELSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-12(21)10-15(22)24-16-11-14-4-3-9-23-17(14)18(25-16)13-5-7-20(28-2,8-6-13)19(26)27/h3-4,9-11,13H,5-8,21H2,1-2H3,(H,26,27)(H2,22,24,25)/b12-10-.
What are the key properties of 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid?
4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 155329737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).