tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate

C31H32N4O4 — CID 139921680

IUPACtert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate
SMILESCN(CCc1ccccc1)c1nc(/C=C/c2ccc3c(c2)OCO3)nc2cc(NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C31H32N4O4/c1-31(2,3)39-30(36)32-23-12-13-24-25(19-23)33-28(15-11-22-10-14-26-27(18-22)38-20-37-26)34-29(24)35(4)17-16-21-8-6-5-7-9-21/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,36)/b15-11+
InChIKeySNPZFCGPWYKJAN-RVDMUPIBSA-N
MW524.62 g/mol
LogP6.55
Rot. Bonds7

About tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate

tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate (PubChem CID 139921680) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate
PubChem CID139921680
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Nametert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate
SMILESCN(CCc1ccccc1)c1nc(/C=C/c2ccc3c(c2)OCO3)nc2cc(NC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C31H32N4O4/c1-31(2,3)39-30(36)32-23-12-13-24-25(19-23)33-28(15-11-22-10-14-26-27(18-22)38-20-37-26)34-29(24)35(4)17-16-21-8-6-5-7-9-21/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,36)/b15-11+
InChIKeySNPZFCGPWYKJAN-RVDMUPIBSA-N
XLogP6.55
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate (CID 139921680) is tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate is CN(CCc1ccccc1)c1nc(/C=C/c2ccc3c(c2)OCO3)nc2cc(NC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate?
The InChIKey is SNPZFCGPWYKJAN-RVDMUPIBSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-31(2,3)39-30(36)32-23-12-13-24-25(19-23)33-28(15-11-22-10-14-26-27(18-22)38-20-37-26)34-29(24)35(4)17-16-21-8-6-5-7-9-21/h5-15,18-19H,16-17,20H2,1-4H3,(H,32,36)/b15-11+.
What are the key properties of tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate?
tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate has a molecular weight of 524.62 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-[methyl(2-phenylethyl)amino]quinazolin-7-yl]carbamate is sourced from PubChem (CID 139921680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).