2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline

C34H39ClIN5O — CID 89386405

IUPAC2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline
SMILESClc1ccc(C(c2ccc(CI)cc2)N2CCN(Cc3nc(OCCN4CCCCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C34H39ClIN5O/c35-29-14-12-28(13-15-29)33(27-10-8-26(24-36)9-11-27)41-20-18-40(19-21-41)25-32-37-31-7-3-2-6-30(31)34(38-32)42-23-22-39-16-4-1-5-17-39/h2-3,6-15,33H,1,4-5,16-25H2
InChIKeyWZOSZIZHTJRLOB-UHFFFAOYSA-N
MW696.08 g/mol
LogP6.99
Rot. Bonds10

About 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline

2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline (PubChem CID 89386405) has the molecular formula C34H39ClIN5O and a molecular weight of 696.08 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline
PubChem CID89386405
Molecular FormulaC34H39ClIN5O
Molecular Weight696.08 g/mol
Exact Mass695.19
IUPAC Name2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline
SMILESClc1ccc(C(c2ccc(CI)cc2)N2CCN(Cc3nc(OCCN4CCCCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C34H39ClIN5O/c35-29-14-12-28(13-15-29)33(27-10-8-26(24-36)9-11-27)41-20-18-40(19-21-41)25-32-37-31-7-3-2-6-30(31)34(38-32)42-23-22-39-16-4-1-5-17-39/h2-3,6-15,33H,1,4-5,16-25H2
InChIKeyWZOSZIZHTJRLOB-UHFFFAOYSA-N
XLogP6.99
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.08
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline (CID 89386405) is 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline is Clc1ccc(C(c2ccc(CI)cc2)N2CCN(Cc3nc(OCCN4CCCCC4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline?
The InChIKey is WZOSZIZHTJRLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClIN5O/c35-29-14-12-28(13-15-29)33(27-10-8-26(24-36)9-11-27)41-20-18-40(19-21-41)25-32-37-31-7-3-2-6-30(31)34(38-32)42-23-22-39-16-4-1-5-17-39/h2-3,6-15,33H,1,4-5,16-25H2.
What are the key properties of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline?
2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline has a molecular weight of 696.08 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-4-(2-piperidin-1-ylethoxy)quinazoline is sourced from PubChem (CID 89386405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).