3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide

C29H27Cl2N5O2 — CID 118916242

IUPAC3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide
SMILESNC(=O)CC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C29H27Cl2N5O2/c30-21-6-1-18(2-7-21)28(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)29(34-17-33-25)35-23-11-13-36(14-12-23)27(38)16-26(32)37/h1-10,15,17,23,28H,11-14,16H2,(H2,32,37)(H,33,34,35)
InChIKeyAQJZAPVIRQPNRL-UHFFFAOYSA-N
MW548.47 g/mol
LogP5.40
Rot. Bonds7

About 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide

3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide (PubChem CID 118916242) has the molecular formula C29H27Cl2N5O2 and a molecular weight of 548.47 g/mol. Its IUPAC name is 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide
PubChem CID118916242
Molecular FormulaC29H27Cl2N5O2
Molecular Weight548.47 g/mol
Exact Mass547.15
IUPAC Name3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide
SMILESNC(=O)CC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C29H27Cl2N5O2/c30-21-6-1-18(2-7-21)28(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)29(34-17-33-25)35-23-11-13-36(14-12-23)27(38)16-26(32)37/h1-10,15,17,23,28H,11-14,16H2,(H2,32,37)(H,33,34,35)
InChIKeyAQJZAPVIRQPNRL-UHFFFAOYSA-N
XLogP5.40
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide?
The IUPAC name of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide (CID 118916242) is 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide.
What is the SMILES notation for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide?
The canonical SMILES for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide is NC(=O)CC(=O)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide?
The InChIKey is AQJZAPVIRQPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2/c30-21-6-1-18(2-7-21)28(19-3-8-22(31)9-4-19)20-5-10-25-24(15-20)29(34-17-33-25)35-23-11-13-36(14-12-23)27(38)16-26(32)37/h1-10,15,17,23,28H,11-14,16H2,(H2,32,37)(H,33,34,35).
What are the key properties of 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide?
3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide has a molecular weight of 548.47 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 118916242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).