(4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile

C27H32N4O2 — CID 51443663

IUPAC(4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CC[C@@H](C(C)(C)C)C[C@@H]32)cc1OC(C)C
InChIInChI=1S/C27H32N4O2/c1-16(2)33-23-11-17(7-10-22(23)32-6)24-19-12-18(26(3,4)5)8-9-21(19)27(14-29,15-30)25(31)20(24)13-28/h7,9-11,16,18-19,24H,8,12,31H2,1-6H3/t18-,19+,24-/m1/s1
InChIKeyXVXPKJWNTPVABE-YDIMBITNSA-N
MW444.58 g/mol
LogP5.35
Rot. Bonds4

About (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile

(4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile (PubChem CID 51443663) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
PubChem CID51443663
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CC[C@@H](C(C)(C)C)C[C@@H]32)cc1OC(C)C
InChIInChI=1S/C27H32N4O2/c1-16(2)33-23-11-17(7-10-22(23)32-6)24-19-12-18(26(3,4)5)8-9-21(19)27(14-29,15-30)25(31)20(24)13-28/h7,9-11,16,18-19,24H,8,12,31H2,1-6H3/t18-,19+,24-/m1/s1
InChIKeyXVXPKJWNTPVABE-YDIMBITNSA-N
XLogP5.35
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
2,6-diamino-4-(3-methoxy-4-propan-2-yloxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 4975154
(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
ethyl (8R,8aS)-6-amino-5,5,7-tricyano-8-(4-methoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1005822
methyl (8R,8aR)-6-amino-5,5,7-tricyano-8-(3-methylphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1008929
(8R,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215505
(8R,8aS)-6-amino-2-ethyl-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51673506
(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-ethyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51691471
(4S)-2-amino-4-(3-methoxy-4-propan-2-yloxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7242366
(4S,4aR,6R)-6-tert-butyl-4-(4-ethylphenyl)-2-imino-3,4,4a,5,6,7-hexahydronaphthalene-1,1,3-tricarbonitrile
CID 7307348
(8R,8aS)-6-amino-2-propan-2-yl-8-[2-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
CID 51665430

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The IUPAC name of (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile (CID 51443663) is (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile.
What is the SMILES notation for (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The canonical SMILES for (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile is COc1ccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CC[C@@H](C(C)(C)C)C[C@@H]32)cc1OC(C)C.
What is the InChIKey of (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
The InChIKey is XVXPKJWNTPVABE-YDIMBITNSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-16(2)33-23-11-17(7-10-22(23)32-6)24-19-12-18(26(3,4)5)8-9-21(19)27(14-29,15-30)25(31)20(24)13-28/h7,9-11,16,18-19,24H,8,12,31H2,1-6H3/t18-,19+,24-/m1/s1.
What are the key properties of (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile?
(4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile has a molecular weight of 444.58 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6R)-2-amino-6-tert-butyl-4-(4-methoxy-3-propan-2-yloxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,1,3-tricarbonitrile is sourced from PubChem (CID 51443663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).