(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

C21H26N6 — CID 56879607

IUPAC(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
SMILESCCn1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C2CCCC2)cn1
InChIInChI=1S/C21H26N6/c1-2-26-12-13(11-24-26)19-16(10-22)21(23)25-17-9-15-7-8-18(20(17)19)27(15)14-5-3-4-6-14/h11-12,14-15,18H,2-9H2,1H3,(H2,23,25)/t15-,18+/m0/s1
InChIKeyVRYFOMPJEWVKMW-MAUKXSAKSA-N
MW362.48 g/mol
LogP3.42
Rot. Bonds3

About (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

(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 (PubChem CID 56879607) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56879607
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name(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
SMILESCCn1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C2CCCC2)cn1
InChIInChI=1S/C21H26N6/c1-2-26-12-13(11-24-26)19-16(10-22)21(23)25-17-9-15-7-8-18(20(17)19)27(15)14-5-3-4-6-14/h11-12,14-15,18H,2-9H2,1H3,(H2,23,25)/t15-,18+/m0/s1
InChIKeyVRYFOMPJEWVKMW-MAUKXSAKSA-N
XLogP3.42
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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-6-[(4R)-2,2-dimethyloxan-4-yl]-4-(1-ethylpyrazol-4-yl)-5-methylpyridine-3-carbonitrile
CID 95195392
(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
1-cycloheptyl-3-(1-ethylpyrazol-4-yl)pyrazol-4-amine
CID 83222740
2-amino-4-(4-cyanophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5192069
(6S)-2-amino-4-(4-fluorophenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 728885
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3252807
2-amino-4-(1-ethylpyrazol-4-yl)-6-[1-(4-fluorophenyl)pyrazol-4-yl]pyridine-3-carbonitrile
CID 56869931

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C2CCCC2)cn1.
What is the InChIKey of (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?
The InChIKey is VRYFOMPJEWVKMW-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H26N6/c1-2-26-12-13(11-24-26)19-16(10-22)21(23)25-17-9-15-7-8-18(20(17)19)27(15)14-5-3-4-6-14/h11-12,14-15,18H,2-9H2,1H3,(H2,23,25)/t15-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56879607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).