(3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide

C39H56FN7O2 — CID 70950111

IUPAC(3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide
SMILESCC(C)[C@@H]1C[C@H](CC/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(CN4CCCC(O)C4)nc3c2)N2CCN[C@@H](C)C2)C1(C)C
InChIInChI=1S/C39H56FN7O2/c1-26(2)34-21-29(39(34,4)5)14-16-42-38(46-20-17-41-27(3)23-46)43-31-12-13-33-35(22-31)44-36(25-45-18-6-7-32(48)24-45)47(37(33)49)19-15-28-8-10-30(40)11-9-28/h8-13,22,26-27,29,32,34,41,48H,6-7,14-21,23-25H2,1-5H3,(H,42,43)/t27-,29-,32?,34-/m0/s1
InChIKeyMEUHEZLSYVVUEX-BOACLOONSA-N
MW673.92 g/mol
LogP5.51
Rot. Bonds10

About (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide

(3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide (PubChem CID 70950111) has the molecular formula C39H56FN7O2 and a molecular weight of 673.92 g/mol. Its IUPAC name is (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide
PubChem CID70950111
Molecular FormulaC39H56FN7O2
Molecular Weight673.92 g/mol
Exact Mass673.45
IUPAC Name(3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide
SMILESCC(C)[C@@H]1C[C@H](CC/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(CN4CCCC(O)C4)nc3c2)N2CCN[C@@H](C)C2)C1(C)C
InChIInChI=1S/C39H56FN7O2/c1-26(2)34-21-29(39(34,4)5)14-16-42-38(46-20-17-41-27(3)23-46)43-31-12-13-33-35(22-31)44-36(25-45-18-6-7-32(48)24-45)47(37(33)49)19-15-28-8-10-30(40)11-9-28/h8-13,22,26-27,29,32,34,41,48H,6-7,14-21,23-25H2,1-5H3,(H,42,43)/t27-,29-,32?,34-/m0/s1
InChIKeyMEUHEZLSYVVUEX-BOACLOONSA-N
XLogP5.51
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.92
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide?
The IUPAC name of (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide (CID 70950111) is (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide.
What is the SMILES notation for (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide?
The canonical SMILES for (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide is CC(C)[C@@H]1C[C@H](CC/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(CN4CCCC(O)C4)nc3c2)N2CCN[C@@H](C)C2)C1(C)C.
What is the InChIKey of (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide?
The InChIKey is MEUHEZLSYVVUEX-BOACLOONSA-N. The full InChI is InChI=1S/C39H56FN7O2/c1-26(2)34-21-29(39(34,4)5)14-16-42-38(46-20-17-41-27(3)23-46)43-31-12-13-33-35(22-31)44-36(25-45-18-6-7-32(48)24-45)47(37(33)49)19-15-28-8-10-30(40)11-9-28/h8-13,22,26-27,29,32,34,41,48H,6-7,14-21,23-25H2,1-5H3,(H,42,43)/t27-,29-,32?,34-/m0/s1.
What are the key properties of (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide?
(3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide has a molecular weight of 673.92 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[2-[(1R,3S)-2,2-dimethyl-3-propan-2-ylcyclobutyl]ethyl]-N-[3-[2-(4-fluorophenyl)ethyl]-2-[(3-hydroxypiperidin-1-yl)methyl]-4-oxoquinazolin-7-yl]-3-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 70950111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).