(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile

C20H17ClN4 — CID 845750

IUPAC(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
SMILESC[C@@H]1CC=C2[C@H](C1)[C@H](c1ccccc1Cl)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C20H17ClN4/c1-12-6-7-16-14(8-12)18(13-4-2-3-5-17(13)21)15(9-22)19(25)20(16,10-23)11-24/h2-5,7,12,14,18H,6,8,25H2,1H3/t12-,14+,18+/m1/s1
InChIKeyLTBLKVQJWVATAB-IAISJRAMSA-N
MW348.84 g/mol
LogP4.18
Rot. Bonds1

About (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile

(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile (PubChem CID 845750) has the molecular formula C20H17ClN4 and a molecular weight of 348.84 g/mol. Its IUPAC name is (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
PubChem CID845750
Molecular FormulaC20H17ClN4
Molecular Weight348.84 g/mol
Exact Mass348.11
IUPAC Name(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
SMILESC[C@@H]1CC=C2[C@H](C1)[C@H](c1ccccc1Cl)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C20H17ClN4/c1-12-6-7-16-14(8-12)18(13-4-2-3-5-17(13)21)15(9-22)19(25)20(16,10-23)11-24/h2-5,7,12,14,18H,6,8,25H2,1H3/t12-,14+,18+/m1/s1
InChIKeyLTBLKVQJWVATAB-IAISJRAMSA-N
XLogP4.18
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R,4aS,6R)-2-amino-4-(4-ethylphenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 51404831
(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51665430
(8S,8aR)-7-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,6-tricarbonitrile
CID 1222659
2-amino-4-(2,3-dimethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
CID 4279331
6-amino-8-(4-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 3156163
(8R,8aS)-6-amino-8-(4-chlorophenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51667347
(8R,8aS)-6-amino-2-methyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 1261726
6-amino-4-(2-chlorophenyl)-3-methyl-1,2,3,3a,4,7a-hexahydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 71628556
(8R,8aR)-6-amino-8-(5-chlorothiophen-2-yl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 6547749
(8S,8aS)-6-amino-8-(5-bromo-2-fluorophenyl)-1,3,8,8a-tetrahydroisothiochromene-5,5,7-tricarbonitrile
CID 1005872
(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51522770
6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 4188971

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The IUPAC name of (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile (CID 845750) is (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile.
What is the SMILES notation for (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The canonical SMILES for (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile is C[C@@H]1CC=C2[C@H](C1)[C@H](c1ccccc1Cl)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The InChIKey is LTBLKVQJWVATAB-IAISJRAMSA-N. The full InChI is InChI=1S/C20H17ClN4/c1-12-6-7-16-14(8-12)18(13-4-2-3-5-17(13)21)15(9-22)19(25)20(16,10-23)11-24/h2-5,7,12,14,18H,6,8,25H2,1H3/t12-,14+,18+/m1/s1.
What are the key properties of (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
(4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile has a molecular weight of 348.84 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6R)-2-amino-4-(2-chlorophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile is sourced from PubChem (CID 845750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).