(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile

C23H24N4 — CID 51529293

IUPAC(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
SMILESCC(C)(C)[C@@H]1CC=C2C(C#N)=C(N)[C@](C#N)(c3ccccc3)[C@H](C#N)[C@@H]2C1
InChIInChI=1S/C23H24N4/c1-22(2,3)16-9-10-17-18(11-16)20(13-25)23(14-26,21(27)19(17)12-24)15-7-5-4-6-8-15/h4-8,10,16,18,20H,9,11,27H2,1-3H3/t16-,18-,20-,23-/m1/s1
InChIKeyYOIGSSDLAWGEHW-VPTAFFCTSA-N
MW356.47 g/mol
LogP4.34
Rot. Bonds1

About (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile

(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile (PubChem CID 51529293) has the molecular formula C23H24N4 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile.

Molecular Properties

Compound Name(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
PubChem CID51529293
Molecular FormulaC23H24N4
Molecular Weight356.47 g/mol
Exact Mass356.20
IUPAC Name(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
SMILESCC(C)(C)[C@@H]1CC=C2C(C#N)=C(N)[C@](C#N)(c3ccccc3)[C@H](C#N)[C@@H]2C1
InChIInChI=1S/C23H24N4/c1-22(2,3)16-9-10-17-18(11-16)20(13-25)23(14-26,21(27)19(17)12-24)15-7-5-4-6-8-15/h4-8,10,16,18,20H,9,11,27H2,1-3H3/t16-,18-,20-,23-/m1/s1
InChIKeyYOIGSSDLAWGEHW-VPTAFFCTSA-N
XLogP4.34
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51522770
(4S,4aS,6S)-2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51399824
(1R,2S,8aS)-3-amino-2-pyridin-3-yl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
CID 1219414
(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 98371131
2-[4-[(1S,7S,8aR)-3-amino-7-tert-butyl-2,2,4-tricyano-6,7,8,8a-tetrahydro-1H-naphthalen-1-yl]phenoxy]acetamide
CID 1388133
(4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 51404862
(4R,4aS)-2-amino-4,6-diphenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 11838440
(4S,4aR,6S)-2-amino-4-(4-methoxyphenyl)-6-phenyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92846524
(4S,4aS,6R)-2-amino-4-(4-tert-butylphenyl)-6-ethyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 92915055
(4S,4aS,6S)-2-amino-6-tert-butyl-4-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 6552040
(4R,4aS,6S)-2-amino-4-(3-iodophenyl)-6-methyl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51443660
6,7-diamino-8-phenyl-2,3,8,8a-tetrahydro-1H-isoquinoline-5,7-dicarbonitrile
CID 70340680

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile?
The IUPAC name of (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile (CID 51529293) is (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile.
What is the SMILES notation for (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile?
The canonical SMILES for (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile is CC(C)(C)[C@@H]1CC=C2C(C#N)=C(N)[C@](C#N)(c3ccccc3)[C@H](C#N)[C@@H]2C1.
What is the InChIKey of (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile?
The InChIKey is YOIGSSDLAWGEHW-VPTAFFCTSA-N. The full InChI is InChI=1S/C23H24N4/c1-22(2,3)16-9-10-17-18(11-16)20(13-25)23(14-26,21(27)19(17)12-24)15-7-5-4-6-8-15/h4-8,10,16,18,20H,9,11,27H2,1-3H3/t16-,18-,20-,23-/m1/s1.
What are the key properties of (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile?
(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile has a molecular weight of 356.47 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile is sourced from PubChem (CID 51529293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).