1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

C33H38N6O — CID 68942668

IUPAC1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESC/C=C\c1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C33H38N6O/c1-4-8-24-13-16-29-30(21-24)36-33(38(2)3)37-31(29)34-22-25-11-14-28(15-12-25)35-32(40)27-17-19-39(20-18-27)23-26-9-6-5-7-10-26/h4-16,21,27H,17-20,22-23H2,1-3H3,(H,35,40)(H,34,36,37)/b8-4-
InChIKeyCSQCUQGTDYPDOZ-YWEYNIOJSA-N
MW534.71 g/mol
LogP6.19
Rot. Bonds9

About 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide

1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (PubChem CID 68942668) has the molecular formula C33H38N6O and a molecular weight of 534.71 g/mol. Its IUPAC name is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
PubChem CID68942668
Molecular FormulaC33H38N6O
Molecular Weight534.71 g/mol
Exact Mass534.31
IUPAC Name1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide
SMILESC/C=C\c1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C33H38N6O/c1-4-8-24-13-16-29-30(21-24)36-33(38(2)3)37-31(29)34-22-25-11-14-28(15-12-25)35-32(40)27-17-19-39(20-18-27)23-26-9-6-5-7-10-26/h4-16,21,27H,17-20,22-23H2,1-3H3,(H,35,40)(H,34,36,37)/b8-4-
InChIKeyCSQCUQGTDYPDOZ-YWEYNIOJSA-N
XLogP6.19
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide (CID 68942668) is 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is C/C=C\c1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
The InChIKey is CSQCUQGTDYPDOZ-YWEYNIOJSA-N. The full InChI is InChI=1S/C33H38N6O/c1-4-8-24-13-16-29-30(21-24)36-33(38(2)3)37-31(29)34-22-25-11-14-28(15-12-25)35-32(40)27-17-19-39(20-18-27)23-26-9-6-5-7-10-26/h4-16,21,27H,17-20,22-23H2,1-3H3,(H,35,40)(H,34,36,37)/b8-4-.
What are the key properties of 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide?
1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide has a molecular weight of 534.71 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-[[[2-(dimethylamino)-7-[(Z)-prop-1-enyl]quinazolin-4-yl]amino]methyl]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 68942668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).