2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide

C38H46N6O3 — CID 45141392

IUPAC2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(CCCN(C)C)CC2)c1
InChIInChI=1S/C38H46N6O3/c1-6-23-47-33-15-16-35-34(25-33)37(31-13-11-30(12-14-31)28(2)3)40-38(46)44(35)26-29-9-7-10-32(24-29)39-36(45)27-43-21-19-42(20-22-43)18-8-17-41(4)5/h1,7,9-16,24-25,28H,8,17-23,26-27H2,2-5H3,(H,39,45)
InChIKeyYDHUDLMYUSWZCX-UHFFFAOYSA-N
MW634.83 g/mol
LogP4.76
Rot. Bonds13

About 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide

2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide (PubChem CID 45141392) has the molecular formula C38H46N6O3 and a molecular weight of 634.83 g/mol. Its IUPAC name is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide
PubChem CID45141392
Molecular FormulaC38H46N6O3
Molecular Weight634.83 g/mol
Exact Mass634.36
IUPAC Name2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide
SMILESC#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(CCCN(C)C)CC2)c1
InChIInChI=1S/C38H46N6O3/c1-6-23-47-33-15-16-35-34(25-33)37(31-13-11-30(12-14-31)28(2)3)40-38(46)44(35)26-29-9-7-10-32(24-29)39-36(45)27-43-21-19-42(20-22-43)18-8-17-41(4)5/h1,7,9-16,24-25,28H,8,17-23,26-27H2,2-5H3,(H,39,45)
InChIKeyYDHUDLMYUSWZCX-UHFFFAOYSA-N
XLogP4.76
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.83
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

Calcium-Sensing Receptor Antagonists I
CID 10109178
1-[3-(2-Hydroxy-ethoxy)-benzyl]-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 10115992
2-(4-methylpiperazin-1-yl)-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide
CID 10120467
6-Allyloxy-1-isopropyl-4-(4-isopropyl-phenyl)-1H-quinazolin-2-one
CID 10133274
1-Benzyl-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 10158373
N-{3-[4-(4-isopropyl-phenyl)-2-oxo-6-propargyloxy-2H-quinazolin-1-ylmethyl]-phenyl}-2-[4-(2-methoxy-ethyl)-piperazin-1-yl]-acetamide
CID 10210971
4-(4-Isopropyl-phenyl)-1-(4-methyl-benzyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140595
1-(4-Ethyl-benzyl)-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140596
4-(4-Isopropyl-phenyl)-1-(4-methoxy-benzyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140791
1-(4-Ethoxy-benzyl)-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140792
4-(4-Isopropyl-phenyl)-1-(3-methyl-benzyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140794
1-(3-Methoxy-benzyl)-4-(4-isopropyl-phenyl)-6-propargyloxy-1H-quinazolin-2-one
CID 45140969

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide (CID 45141392) is 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide is C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(NC(=O)CN2CCN(CCCN(C)C)CC2)c1.
What is the InChIKey of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?
The InChIKey is YDHUDLMYUSWZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O3/c1-6-23-47-33-15-16-35-34(25-33)37(31-13-11-30(12-14-31)28(2)3)40-38(46)44(35)26-29-9-7-10-32(24-29)39-36(45)27-43-21-19-42(20-22-43)18-8-17-41(4)5/h1,7,9-16,24-25,28H,8,17-23,26-27H2,2-5H3,(H,39,45).
What are the key properties of 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide?
2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide has a molecular weight of 634.83 g/mol, XLogP of 4.76, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-N-[3-[[2-oxo-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 45141392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).