(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C31H32N4O2 — CID 98371131

IUPAC(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1cc([C@@H]2[C@@H]3C[C@@H](C(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCc1ccccc1
InChIInChI=1S/C31H32N4O2/c1-30(2,3)22-11-12-23-24(15-22)28(31(18-33,19-34)29(35)25(23)16-32)21-10-13-26(27(14-21)36-4)37-17-20-8-6-5-7-9-20/h5-10,12-14,22,24,28H,11,15,17,35H2,1-4H3/t22-,24+,28+/m0/s1
InChIKeyOUUABTOZVPYXLW-ZQIDGUAPSA-N
MW492.62 g/mol
LogP6.14
Rot. Bonds5

About (4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 98371131) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is (4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID98371131
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESCOc1cc([C@@H]2[C@@H]3C[C@@H](C(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCc1ccccc1
InChIInChI=1S/C31H32N4O2/c1-30(2,3)22-11-12-23-24(15-22)28(31(18-33,19-34)29(35)25(23)16-32)21-10-13-26(27(14-21)36-4)37-17-20-8-6-5-7-9-20/h5-10,12-14,22,24,28H,11,15,17,35H2,1-4H3/t22-,24+,28+/m0/s1
InChIKeyOUUABTOZVPYXLW-ZQIDGUAPSA-N
XLogP6.14
TPSA115.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (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) is (4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is COc1cc([C@@H]2[C@@H]3C[C@@H](C(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OCc1ccccc1.
What is the InChIKey of (4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is OUUABTOZVPYXLW-ZQIDGUAPSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-30(2,3)22-11-12-23-24(15-22)28(31(18-33,19-34)29(35)25(23)16-32)21-10-13-26(27(14-21)36-4)37-17-20-8-6-5-7-9-20/h5-10,12-14,22,24,28H,11,15,17,35H2,1-4H3/t22-,24+,28+/m0/s1.
What are the key properties of (4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 492.62 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6S)-2-amino-6-tert-butyl-4-(3-methoxy-4-phenylmethoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 98371131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).