4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

C32H29N5O4S — CID 70224308

IUPAC4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESC=CCC1(Cc2ccncc2)NC(=CC(=O)c2ccc(C#N)cc2)N(C2[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]23)C1=O
InChIInChI=1S/C32H29N5O4S/c1-2-14-32(18-22-12-15-34-16-13-22)31(39)37(29(35-32)17-28(38)24-10-8-23(19-33)9-11-24)30-26-20-36(21-27(26)30)42(40,41)25-6-4-3-5-7-25/h2-13,15-17,26-27,30,35H,1,14,18,20-21H2/t26-,27+,30?,32?
InChIKeyRGLUQYKHGXMKOL-YAHRQQKBSA-N
MW579.68 g/mol
LogP3.29
Rot. Bonds9

About 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70224308) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID70224308
Molecular FormulaC32H29N5O4S
Molecular Weight579.68 g/mol
Exact Mass579.19
IUPAC Name4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESC=CCC1(Cc2ccncc2)NC(=CC(=O)c2ccc(C#N)cc2)N(C2[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]23)C1=O
InChIInChI=1S/C32H29N5O4S/c1-2-14-32(18-22-12-15-34-16-13-22)31(39)37(29(35-32)17-28(38)24-10-8-23(19-33)9-11-24)30-26-20-36(21-27(26)30)42(40,41)25-6-4-3-5-7-25/h2-13,15-17,26-27,30,35H,1,14,18,20-21H2/t26-,27+,30?,32?
InChIKeyRGLUQYKHGXMKOL-YAHRQQKBSA-N
XLogP3.29
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 70224308) is 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is C=CCC1(Cc2ccncc2)NC(=CC(=O)c2ccc(C#N)cc2)N(C2[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]23)C1=O.
What is the InChIKey of 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is RGLUQYKHGXMKOL-YAHRQQKBSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-2-14-32(18-22-12-15-34-16-13-22)31(39)37(29(35-32)17-28(38)24-10-8-23(19-33)9-11-24)30-26-20-36(21-27(26)30)42(40,41)25-6-4-3-5-7-25/h2-13,15-17,26-27,30,35H,1,14,18,20-21H2/t26-,27+,30?,32?.
What are the key properties of 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 579.68 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(1S,5R)-3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexan-6-yl]-5-oxo-4-prop-2-enyl-4-(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70224308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).