4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile

C31H46N2 — CID 170123315

IUPAC4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile
SMILESC[C@H]1CC[C@]2(C)C3CC[C@]4(C)C([C@H](C)Nc5ccc(C#N)cc5)CCC[C@H]4[C@]3(C)CC[C@@H]2C1
InChIInChI=1S/C31H46N2/c1-21-13-16-29(3)24(19-21)14-17-31(5)27-8-6-7-26(30(27,4)18-15-28(29)31)22(2)33-25-11-9-23(20-32)10-12-25/h9-12,21-22,24,26-28,33H,6-8,13-19H2,1-5H3/t21-,22-,24+,26?,27+,28?,29-,30+,31-/m0/s1
InChIKeyDNAZGVWFNYFNKF-OWTIZGDDSA-N
MW446.72 g/mol
LogP8.43
Rot. Bonds3

About 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile

4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile (PubChem CID 170123315) has the molecular formula C31H46N2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile
PubChem CID170123315
Molecular FormulaC31H46N2
Molecular Weight446.72 g/mol
Exact Mass446.37
IUPAC Name4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile
SMILESC[C@H]1CC[C@]2(C)C3CC[C@]4(C)C([C@H](C)Nc5ccc(C#N)cc5)CCC[C@H]4[C@]3(C)CC[C@@H]2C1
InChIInChI=1S/C31H46N2/c1-21-13-16-29(3)24(19-21)14-17-31(5)27-8-6-7-26(30(27,4)18-15-28(29)31)22(2)33-25-11-9-23(20-32)10-12-25/h9-12,21-22,24,26-28,33H,6-8,13-19H2,1-5H3/t21-,22-,24+,26?,27+,28?,29-,30+,31-/m0/s1
InChIKeyDNAZGVWFNYFNKF-OWTIZGDDSA-N
XLogP8.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile?
The IUPAC name of 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile (CID 170123315) is 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile?
The canonical SMILES for 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile is C[C@H]1CC[C@]2(C)C3CC[C@]4(C)C([C@H](C)Nc5ccc(C#N)cc5)CCC[C@H]4[C@]3(C)CC[C@@H]2C1.
What is the InChIKey of 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile?
The InChIKey is DNAZGVWFNYFNKF-OWTIZGDDSA-N. The full InChI is InChI=1S/C31H46N2/c1-21-13-16-29(3)24(19-21)14-17-31(5)27-8-6-7-26(30(27,4)18-15-28(29)31)22(2)33-25-11-9-23(20-32)10-12-25/h9-12,21-22,24,26-28,33H,6-8,13-19H2,1-5H3/t21-,22-,24+,26?,27+,28?,29-,30+,31-/m0/s1.
What are the key properties of 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile?
4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile has a molecular weight of 446.72 g/mol, XLogP of 8.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 170123315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).