4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

C37H41N7O4S — CID 70225407

IUPAC4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCCCC1CCN(S(=O)(=O)N2C[C@@H]3C(N4C(=O)C(Cc5ccncc5)(Cc5ccncc5)N/C4=C\C(=O)c4ccc(C#N)cc4)[C@@H]3C2)CC1
InChIInChI=1S/C37H41N7O4S/c1-2-3-26-12-18-42(19-13-26)49(47,48)43-24-31-32(25-43)35(31)44-34(20-33(45)30-6-4-29(23-38)5-7-30)41-37(36(44)46,21-27-8-14-39-15-9-27)22-28-10-16-40-17-11-28/h4-11,14-17,20,26,31-32,35,41H,2-3,12-13,18-19,21-22,24-25H2,1H3/b34-20+/t31-,32+,35?
InChIKeyMVWRLVOQPRBPDZ-YWQVOABRSA-N
MW679.85 g/mol
LogP3.72
Rot. Bonds11

About 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile

4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (PubChem CID 70225407) has the molecular formula C37H41N7O4S and a molecular weight of 679.85 g/mol. Its IUPAC name is 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
PubChem CID70225407
Molecular FormulaC37H41N7O4S
Molecular Weight679.85 g/mol
Exact Mass679.29
IUPAC Name4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile
SMILESCCCC1CCN(S(=O)(=O)N2C[C@@H]3C(N4C(=O)C(Cc5ccncc5)(Cc5ccncc5)N/C4=C\C(=O)c4ccc(C#N)cc4)[C@@H]3C2)CC1
InChIInChI=1S/C37H41N7O4S/c1-2-3-26-12-18-42(19-13-26)49(47,48)43-24-31-32(25-43)35(31)44-34(20-33(45)30-6-4-29(23-38)5-7-30)41-37(36(44)46,21-27-8-14-39-15-9-27)22-28-10-16-40-17-11-28/h4-11,14-17,20,26,31-32,35,41H,2-3,12-13,18-19,21-22,24-25H2,1H3/b34-20+/t31-,32+,35?
InChIKeyMVWRLVOQPRBPDZ-YWQVOABRSA-N
XLogP3.72
TPSA139.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The IUPAC name of 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile (CID 70225407) is 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile.
What is the SMILES notation for 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The canonical SMILES for 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is CCCC1CCN(S(=O)(=O)N2C[C@@H]3C(N4C(=O)C(Cc5ccncc5)(Cc5ccncc5)N/C4=C\C(=O)c4ccc(C#N)cc4)[C@@H]3C2)CC1.
What is the InChIKey of 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
The InChIKey is MVWRLVOQPRBPDZ-YWQVOABRSA-N. The full InChI is InChI=1S/C37H41N7O4S/c1-2-3-26-12-18-42(19-13-26)49(47,48)43-24-31-32(25-43)35(31)44-34(20-33(45)30-6-4-29(23-38)5-7-30)41-37(36(44)46,21-27-8-14-39-15-9-27)22-28-10-16-40-17-11-28/h4-11,14-17,20,26,31-32,35,41H,2-3,12-13,18-19,21-22,24-25H2,1H3/b34-20+/t31-,32+,35?.
What are the key properties of 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile?
4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile has a molecular weight of 679.85 g/mol, XLogP of 3.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[5-oxo-1-[(1R,5S)-3-(4-propylpiperidin-1-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-4,4-bis(pyridin-4-ylmethyl)imidazolidin-2-ylidene]acetyl]benzonitrile is sourced from PubChem (CID 70225407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).