N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide

C32H34N4O2 — CID 54586482

IUPACN-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide
SMILESO=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCCCC4)c3)cc2c1=O)NCC1CC1
InChIInChI=1S/C32H34N4O2/c37-30(33-20-23-12-13-23)22-36-31(25-9-3-1-4-10-25)34-29-15-14-27(19-28(29)32(36)38)26-11-7-8-24(18-26)21-35-16-5-2-6-17-35/h1,3-4,7-11,14-15,18-19,23H,2,5-6,12-13,16-17,20-22H2,(H,33,37)
InChIKeyMJFGNTAUFDUSRQ-UHFFFAOYSA-N
MW506.65 g/mol
LogP5.24
Rot. Bonds8

About N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide

N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide (PubChem CID 54586482) has the molecular formula C32H34N4O2 and a molecular weight of 506.65 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide
PubChem CID54586482
Molecular FormulaC32H34N4O2
Molecular Weight506.65 g/mol
Exact Mass506.27
IUPAC NameN-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide
SMILESO=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCCCC4)c3)cc2c1=O)NCC1CC1
InChIInChI=1S/C32H34N4O2/c37-30(33-20-23-12-13-23)22-36-31(25-9-3-1-4-10-25)34-29-15-14-27(19-28(29)32(36)38)26-11-7-8-24(18-26)21-35-16-5-2-6-17-35/h1,3-4,7-11,14-15,18-19,23H,2,5-6,12-13,16-17,20-22H2,(H,33,37)
InChIKeyMJFGNTAUFDUSRQ-UHFFFAOYSA-N
XLogP5.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide (CID 54586482) is N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide is O=C(Cn1c(-c2ccccc2)nc2ccc(-c3cccc(CN4CCCCC4)c3)cc2c1=O)NCC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide?
The InChIKey is MJFGNTAUFDUSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O2/c37-30(33-20-23-12-13-23)22-36-31(25-9-3-1-4-10-25)34-29-15-14-27(19-28(29)32(36)38)26-11-7-8-24(18-26)21-35-16-5-2-6-17-35/h1,3-4,7-11,14-15,18-19,23H,2,5-6,12-13,16-17,20-22H2,(H,33,37).
What are the key properties of N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide?
N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide has a molecular weight of 506.65 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide is sourced from PubChem (CID 54586482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).