(4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile

C25H25N5O — CID 51404862

IUPAC(4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
SMILESCN1C(=O)[C@@]2(c3ccccc31)[C@H]1C[C@@H](C(C)(C)C)CC=C1C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C25H25N5O/c1-23(2,3)15-9-10-16-17(12-26)21(29)24(13-27,14-28)25(19(16)11-15)18-7-5-6-8-20(18)30(4)22(25)31/h5-8,10,15,19H,9,11,29H2,1-4H3/t15-,19-,25+/m0/s1
InChIKeyMHTZLADISVCCNT-AMBFMVRQSA-N
MW411.51 g/mol
LogP3.68
Rot. Bonds

About (4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile

(4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile (PubChem CID 51404862) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is (4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
PubChem CID51404862
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name(4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
SMILESCN1C(=O)[C@@]2(c3ccccc31)[C@H]1C[C@@H](C(C)(C)C)CC=C1C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C25H25N5O/c1-23(2,3)15-9-10-16-17(12-26)21(29)24(13-27,14-28)25(19(16)11-15)18-7-5-6-8-20(18)30(4)22(25)31/h5-8,10,15,19H,9,11,29H2,1-4H3/t15-,19-,25+/m0/s1
InChIKeyMHTZLADISVCCNT-AMBFMVRQSA-N
XLogP3.68
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,4aR,6S)-6-tert-butyl-2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 7307426
(3R,4'aR,6'S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
CID 1035636
2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydronaphthalene]-1',3',3'-tricarbonitrile
CID 3762349
2-amino-1'-[(4-chlorophenyl)methyl]-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 3646059
(4R,4aS,6S)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 51522770
(1R,2R,7R,8aS)-3-amino-7-tert-butyl-2-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-1,2,4-tricarbonitrile
CID 51529293
2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 73130085
(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
3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile
CID 132919206
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)-2-amino-1-(dimethylamino)-1',7,7-trimethyl-2',5-dioxospiro[6,8-dihydroquinoline-4,3'-indole]-3-carbonitrile
CID 7343138
2-amino-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 84719129

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
The IUPAC name of (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) is (4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile is CN1C(=O)[C@@]2(c3ccccc31)[C@H]1C[C@@H](C(C)(C)C)CC=C1C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of (4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
The InChIKey is MHTZLADISVCCNT-AMBFMVRQSA-N. The full InChI is InChI=1S/C25H25N5O/c1-23(2,3)15-9-10-16-17(12-26)21(29)24(13-27,14-28)25(19(16)11-15)18-7-5-6-8-20(18)30(4)22(25)31/h5-8,10,15,19H,9,11,29H2,1-4H3/t15-,19-,25+/m0/s1.
What are the key properties of (4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile?
(4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile has a molecular weight of 411.51 g/mol, XLogP of 3.68, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6S)-2-amino-6-tert-butyl-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydronaphthalene-4,3'-indole]-1,3,3-tricarbonitrile is sourced from PubChem (CID 51404862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).