(3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C39H50Cl2N8O2 — CID 87735404

IUPAC(3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(N4CCC(O)CC4)nc3c2)N2C[C@@H](C)N(C#N)[C@@H](C)C2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C39H50Cl2N8O2/c1-23-20-47(21-24(2)49(23)22-42)37(44-34-17-27-16-32(25(34)3)39(27,4)5)43-29-8-9-31-35(19-29)45-38(46-13-11-30(50)12-14-46)48(36(31)51)15-10-26-6-7-28(40)18-33(26)41/h6-9,18-19,23-25,27,30,32,34,50H,10-17,20-21H2,1-5H3,(H,43,44)/t23-,24+,25-,27-,32-,34+/m1/s1
InChIKeyHYLTWWCEDPAQTQ-MIKFGIIISA-N
MW733.79 g/mol
LogP6.62
Rot. Bonds6

About (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 87735404) has the molecular formula C39H50Cl2N8O2 and a molecular weight of 733.79 g/mol. Its IUPAC name is (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
PubChem CID87735404
Molecular FormulaC39H50Cl2N8O2
Molecular Weight733.79 g/mol
Exact Mass732.34
IUPAC Name(3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
SMILESC[C@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(N4CCC(O)CC4)nc3c2)N2C[C@@H](C)N(C#N)[C@@H](C)C2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C39H50Cl2N8O2/c1-23-20-47(21-24(2)49(23)22-42)37(44-34-17-27-16-32(25(34)3)39(27,4)5)43-29-8-9-31-35(19-29)45-38(46-13-11-30(50)12-14-46)48(36(31)51)15-10-26-6-7-28(40)18-33(26)41/h6-9,18-19,23-25,27,30,32,34,50H,10-17,20-21H2,1-5H3,(H,43,44)/t23-,24+,25-,27-,32-,34+/m1/s1
InChIKeyHYLTWWCEDPAQTQ-MIKFGIIISA-N
XLogP6.62
TPSA113.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.79
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The IUPAC name of (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 87735404) is (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.
What is the SMILES notation for (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The canonical SMILES for (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(Cl)cc4Cl)c(N4CCC(O)CC4)nc3c2)N2C[C@@H](C)N(C#N)[C@@H](C)C2)C[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
The InChIKey is HYLTWWCEDPAQTQ-MIKFGIIISA-N. The full InChI is InChI=1S/C39H50Cl2N8O2/c1-23-20-47(21-24(2)49(23)22-42)37(44-34-17-27-16-32(25(34)3)39(27,4)5)43-29-8-9-31-35(19-29)45-38(46-13-11-30(50)12-14-46)48(36(31)51)15-10-26-6-7-28(40)18-33(26)41/h6-9,18-19,23-25,27,30,32,34,50H,10-17,20-21H2,1-5H3,(H,43,44)/t23-,24+,25-,27-,32-,34+/m1/s1.
What are the key properties of (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?
(3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 733.79 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-cyano-N-[3-[2-(2,4-dichlorophenyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 87735404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).