2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide

C28H30ClN5O4 — CID 130221060

IUPAC2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCCC3COc3ccc(C#N)c(Cl)c3)ccc21
InChIInChI=1S/C28H30ClN5O4/c1-2-32-25-11-9-20(13-23(25)26(35)34(28(32)37)16-18-6-7-18)31-27(36)33-12-4-3-5-21(33)17-38-22-10-8-19(15-30)24(29)14-22/h8-11,13-14,18,21H,2-7,12,16-17H2,1H3,(H,31,36)
InChIKeyHUCOOJYXIZKOBP-UHFFFAOYSA-N
MW536.03 g/mol
LogP4.58
Rot. Bonds7

About 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide

2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide (PubChem CID 130221060) has the molecular formula C28H30ClN5O4 and a molecular weight of 536.03 g/mol. Its IUPAC name is 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
PubChem CID130221060
Molecular FormulaC28H30ClN5O4
Molecular Weight536.03 g/mol
Exact Mass535.20
IUPAC Name2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
SMILESCCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCCC3COc3ccc(C#N)c(Cl)c3)ccc21
InChIInChI=1S/C28H30ClN5O4/c1-2-32-25-11-9-20(13-23(25)26(35)34(28(32)37)16-18-6-7-18)31-27(36)33-12-4-3-5-21(33)17-38-22-10-8-19(15-30)24(29)14-22/h8-11,13-14,18,21H,2-7,12,16-17H2,1H3,(H,31,36)
InChIKeyHUCOOJYXIZKOBP-UHFFFAOYSA-N
XLogP4.58
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide
CID 140820409
N-[2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
CID 130221620
4-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 130220767
cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide
CID 130221572
3-[(3-chloro-4-cyanobenzoyl)amino]-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]piperidine-1-carboxamide
CID 130220956
2-N-(3-chloro-4-cyanophenyl)-4-N-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]morpholine-2,4-dicarboxamide
CID 130221529
2-chloro-4-[2-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)hydrazinyl]benzonitrile
CID 154468806
N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide
CID 78324932
3-[[2-[3-chloro-4-[2-(methylideneamino)ethyl]phenyl]acetyl]amino]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
CID 130242817
2-chloro-4-[5-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)-4-oxopentoxy]benzonitrile
CID 147334687
N-[4-(3-chloro-4-cyanoanilino)-4-oxo-2-propan-2-ylbutyl]-1,3-diethyl-2,4-dioxoquinazoline-6-carboxamide
CID 118658743
N-(3-chloro-4-cyanophenyl)-3-ethylpiperidine-1-carboxamide
CID 47197599

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide?
The IUPAC name of 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide (CID 130221060) is 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide.
What is the SMILES notation for 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide?
The canonical SMILES for 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide is CCn1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCCCC3COc3ccc(C#N)c(Cl)c3)ccc21.
What is the InChIKey of 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide?
The InChIKey is HUCOOJYXIZKOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O4/c1-2-32-25-11-9-20(13-23(25)26(35)34(28(32)37)16-18-6-7-18)31-27(36)33-12-4-3-5-21(33)17-38-22-10-8-19(15-30)24(29)14-22/h8-11,13-14,18,21H,2-7,12,16-17H2,1H3,(H,31,36).
What are the key properties of 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide?
2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide has a molecular weight of 536.03 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide is sourced from PubChem (CID 130221060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).