(1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid

C20H23N5O2S — CID 171709760

IUPAC(1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid
SMILESN#Cc1c(N)nc2c(c1-c1cncs1)[C@H]1CC[C@@H](C2)N1C1CCCC1.O=CO
InChIInChI=1S/C19H21N5S.CH2O2/c20-8-13-17(16-9-22-10-25-16)18-14(23-19(13)21)7-12-5-6-15(18)24(12)11-3-1-2-4-11;2-1-3/h9-12,15H,1-7H2,(H2,21,23);1H,(H,2,3)/t12-,15+;/m0./s1
InChIKeyVFLAIIQWABXWSW-SBKWZQTDSA-N
MW397.50 g/mol
LogP3.36
Rot. Bonds2

About (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid

(1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid (PubChem CID 171709760) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid.

Molecular Properties

Compound Name(1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid
PubChem CID171709760
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name(1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid
SMILESN#Cc1c(N)nc2c(c1-c1cncs1)[C@H]1CC[C@@H](C2)N1C1CCCC1.O=CO
InChIInChI=1S/C19H21N5S.CH2O2/c20-8-13-17(16-9-22-10-25-16)18-14(23-19(13)21)7-12-5-6-15(18)24(12)11-3-1-2-4-11;2-1-3/h9-12,15H,1-7H2,(H2,21,23);1H,(H,2,3)/t12-,15+;/m0./s1
InChIKeyVFLAIIQWABXWSW-SBKWZQTDSA-N
XLogP3.36
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid with MolForge

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Related Compounds

(1R,9S)-5-amino-12-cyclopentyl-3-(1-ethylpyrazol-4-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56879607
(1S,9R)-5-amino-3-[6-(dimethylamino)-3-pyridinyl]-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 133111269
(1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56743869
(1R,9S)-5-amino-3-(2,5-dimethoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56750197
(1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 56863305
(1S,9R)-5-amino-3-[3-(2-hydroxyethoxy)phenyl]-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carbonitrile
CID 164632574
2-amino-4-(1,3-thiazol-5-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile;formic acid
CID 171339703
2-amino-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5197809
2-amino-4-(4-cyanophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5192069
methyl 4-[(6R)-2-amino-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-4-yl]benzoate
CID 7731997
2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171339231
(6S)-2-amino-4-(4-fluorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 728885

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid?
The IUPAC name of (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid (CID 171709760) is (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid.
What is the SMILES notation for (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid?
The canonical SMILES for (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid is N#Cc1c(N)nc2c(c1-c1cncs1)[C@H]1CC[C@@H](C2)N1C1CCCC1.O=CO.
What is the InChIKey of (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid?
The InChIKey is VFLAIIQWABXWSW-SBKWZQTDSA-N. The full InChI is InChI=1S/C19H21N5S.CH2O2/c20-8-13-17(16-9-22-10-25-16)18-14(23-19(13)21)7-12-5-6-15(18)24(12)11-3-1-2-4-11;2-1-3/h9-12,15H,1-7H2,(H2,21,23);1H,(H,2,3)/t12-,15+;/m0./s1.
What are the key properties of (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid?
(1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid has a molecular weight of 397.50 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-amino-12-cyclopentyl-3-(1,3-thiazol-5-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile;formic acid is sourced from PubChem (CID 171709760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).