ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride

C24H27Cl3N4O3 — CID 21184061

IUPACethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(c2nc(NCc3ccc(OC)c(Cl)c3)c3cc(Cl)ccc3n2)CC1.Cl
InChIInChI=1S/C24H26Cl2N4O3.ClH/c1-3-33-23(31)16-8-10-30(11-9-16)24-28-20-6-5-17(25)13-18(20)22(29-24)27-14-15-4-7-21(32-2)19(26)12-15;/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,27,28,29);1H
InChIKeyFWVCOWRGUHGELQ-UHFFFAOYSA-N
MW525.86 g/mol
LogP5.76
Rot. Bonds7

About ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride

ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride (PubChem CID 21184061) has the molecular formula C24H27Cl3N4O3 and a molecular weight of 525.86 g/mol. Its IUPAC name is ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
PubChem CID21184061
Molecular FormulaC24H27Cl3N4O3
Molecular Weight525.86 g/mol
Exact Mass524.11
IUPAC Nameethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(c2nc(NCc3ccc(OC)c(Cl)c3)c3cc(Cl)ccc3n2)CC1.Cl
InChIInChI=1S/C24H26Cl2N4O3.ClH/c1-3-33-23(31)16-8-10-30(11-9-16)24-28-20-6-5-17(25)13-18(20)22(29-24)27-14-15-4-7-21(32-2)19(26)12-15;/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,27,28,29);1H
InChIKeyFWVCOWRGUHGELQ-UHFFFAOYSA-N
XLogP5.76
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.86
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride (CID 21184061) is ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(c2nc(NCc3ccc(OC)c(Cl)c3)c3cc(Cl)ccc3n2)CC1.Cl.
What is the InChIKey of ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is FWVCOWRGUHGELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3.ClH/c1-3-33-23(31)16-8-10-30(11-9-16)24-28-20-6-5-17(25)13-18(20)22(29-24)27-14-15-4-7-21(32-2)19(26)12-15;/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,27,28,29);1H.
What are the key properties of ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 525.86 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 21184061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).