N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide

C31H35N5O2 — CID 44523902

IUPACN-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide
SMILESCN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(CCN5CCCCC5)cnc4c3)cc2)c1
InChIInChI=1S/C31H35N5O2/c1-34(2)21-23-7-6-8-25(19-23)24-9-12-27(13-10-24)33-30(37)26-11-14-28-29(20-26)32-22-36(31(28)38)18-17-35-15-4-3-5-16-35/h6-14,19-20,22H,3-5,15-18,21H2,1-2H3,(H,33,37)
InChIKeyPNQLWMSKOAHPQP-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.86
Rot. Bonds8

About N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide

N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide (PubChem CID 44523902) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide
PubChem CID44523902
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC NameN-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide
SMILESCN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(CCN5CCCCC5)cnc4c3)cc2)c1
InChIInChI=1S/C31H35N5O2/c1-34(2)21-23-7-6-8-25(19-23)24-9-12-27(13-10-24)33-30(37)26-11-14-28-29(20-26)32-22-36(31(28)38)18-17-35-15-4-3-5-16-35/h6-14,19-20,22H,3-5,15-18,21H2,1-2H3,(H,33,37)
InChIKeyPNQLWMSKOAHPQP-UHFFFAOYSA-N
XLogP4.86
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide?
The IUPAC name of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide (CID 44523902) is N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide.
What is the SMILES notation for N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide?
The canonical SMILES for N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide is CN(C)Cc1cccc(-c2ccc(NC(=O)c3ccc4c(=O)n(CCN5CCCCC5)cnc4c3)cc2)c1.
What is the InChIKey of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide?
The InChIKey is PNQLWMSKOAHPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-34(2)21-23-7-6-8-25(19-23)24-9-12-27(13-10-24)33-30(37)26-11-14-28-29(20-26)32-22-36(31(28)38)18-17-35-15-4-3-5-16-35/h6-14,19-20,22H,3-5,15-18,21H2,1-2H3,(H,33,37).
What are the key properties of N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide?
N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-4-oxo-3-(2-piperidin-1-ylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 44523902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).