acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H19ClN4O4 — CID 171709057

IUPACacetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(=O)O.N#Cc1c(N)nc2c(c1-c1cc3c(cc1Cl)OCO3)CC(N)CC2
InChIInChI=1S/C17H15ClN4O2.C2H4O2/c18-12-5-15-14(23-7-24-15)4-9(12)16-10-3-8(20)1-2-13(10)22-17(21)11(16)6-19;1-2(3)4/h4-5,8H,1-3,7,20H2,(H2,21,22);1H3,(H,3,4)
InChIKeyXSWCWWJYQVZIGN-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.49
Rot. Bonds1

About acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 171709057) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Nameacetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID171709057
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Nameacetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(=O)O.N#Cc1c(N)nc2c(c1-c1cc3c(cc1Cl)OCO3)CC(N)CC2
InChIInChI=1S/C17H15ClN4O2.C2H4O2/c18-12-5-15-14(23-7-24-15)4-9(12)16-10-3-8(20)1-2-13(10)22-17(21)11(16)6-19;1-2(3)4/h4-5,8H,1-3,7,20H2,(H2,21,22);1H3,(H,3,4)
InChIKeyXSWCWWJYQVZIGN-UHFFFAOYSA-N
XLogP2.49
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[2-amino-3-cyano-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
CID 170506497
(6R)-2,6-diamino-4-(1-methyl-3-phenylpyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95402726
2-amino-4-(6-chloro-1,3-benzodioxol-5-yl)-6-methoxypyridine-3,5-dicarbonitrile
CID 171983323
2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3255837
2,6-diamino-4-(4-chloro-1-methylindazol-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56877753
2-amino-4-(2,3-dichlorophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3255832
2,6-diamino-4-(2,1,3-benzothiadiazol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56861076
(6S)-2,6-diamino-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95502462
(6S)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557091
(6R)-2,6-diamino-4-[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95557092
2-[2-amino-3-cyano-4-(2,3-dimethoxy-5-methylphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]acetic acid
CID 170511580
(6S)-2,6-diamino-4-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 95400703

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 171709057) is acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(=O)O.N#Cc1c(N)nc2c(c1-c1cc3c(cc1Cl)OCO3)CC(N)CC2.
What is the InChIKey of acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XSWCWWJYQVZIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2.C2H4O2/c18-12-5-15-14(23-7-24-15)4-9(12)16-10-3-8(20)1-2-13(10)22-17(21)11(16)6-19;1-2(3)4/h4-5,8H,1-3,7,20H2,(H2,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 402.84 g/mol, XLogP of 2.49, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 171709057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).