(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

C25H25N5O — CID 7307426

IUPAC(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
SMILES[H]/N=C1\C(C#N)C2=CC[C@H](C(C)(C)C)C[C@H]2[C@]2(C(=O)N(C)c3ccccc32)C1(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/h5-8,10,15,17,19,29H,9,11H2,1-4H3/b29-21+/t15-,17?,19+,25+/m0/s1
InChIKeyQMMYEPLXKMZBQC-OHMXRCBQSA-N
MW411.51 g/mol
LogP4.11
Rot. Bonds

About (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

(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 (PubChem CID 7307426) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7307426
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name(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
SMILES[H]/N=C1\C(C#N)C2=CC[C@H](C(C)(C)C)C[C@H]2[C@]2(C(=O)N(C)c3ccccc32)C1(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/h5-8,10,15,17,19,29H,9,11H2,1-4H3/b29-21+/t15-,17?,19+,25+/m0/s1
InChIKeyQMMYEPLXKMZBQC-OHMXRCBQSA-N
XLogP4.11
TPSA115.53 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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-imino-1'-methyl-2'-oxospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,3'-indole]-1,3,3-tricarbonitrile
CID 73130085
(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
(3R,8'aR)-6'-imino-2'-methyl-2-oxospiro[1H-indole-3,8'-2,3,5,8a-tetrahydro-1H-isoquinolin-2-ium]-5',7',7'-tricarbonitrile
CID 7103481
(1'S,3S,4'aR)-2'-imino-2-oxospiro[1H-indole-3,4'-4a,5,6,7-tetrahydro-1H-naphthalene]-1',3',3'-tricarbonitrile
CID 11859182
(4S,4aR,6R)-6-tert-butyl-4-(3,4-difluorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895433
(4S,4aR,6R)-6-tert-butyl-4-(2-hydroxy-3-methoxyphenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7103541
6-imino-1',2-dimethylspiro[1,3,5,8a-tetrahydroisoquinoline-8,4'-piperidine]-5,7,7-tricarbonitrile
CID 73129410
3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile
CID 132919206
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(4aS,8R,8aR)-6-imino-2-methyl-2'-oxospiro[1,3,4,4a,5,8a-hexahydroisoquinoline-8,3'-1H-indole]-5,7,7-tricarbonitrile
CID 11898430
(4S,4aR,6R)-4-(4-tert-butylphenyl)-6-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11895423

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C1\C(C#N)C2=CC[C@H](C(C)(C)C)C[C@H]2[C@]2(C(=O)N(C)c3ccccc32)C1(C#N)C#N.
What is the InChIKey of (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?
The InChIKey is QMMYEPLXKMZBQC-OHMXRCBQSA-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/h5-8,10,15,17,19,29H,9,11H2,1-4H3/b29-21+/t15-,17?,19+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.51 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7307426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).