cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide

C24H22ClN5O4 — CID 130221572

IUPACcis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide
SMILESCCn1c(=O)c2cc(NC(=O)[C@H]3C[C@H]3C(=O)Nc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O
InChIInChI=1S/C24H22ClN5O4/c1-3-29-20-8-7-14(9-18(20)23(33)30(4-2)24(29)34)27-21(31)16-11-17(16)22(32)28-15-6-5-13(12-26)19(25)10-15/h5-10,16-17H,3-4,11H2,1-2H3,(H,27,31)(H,28,32)/t16-,17+/m0/s1
InChIKeyIKCVVLQZUULGAP-DLBZAZTESA-N
MW479.92 g/mol
LogP2.94
Rot. Bonds6

About cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide

cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide (PubChem CID 130221572) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide
PubChem CID130221572
Molecular FormulaC24H22ClN5O4
Molecular Weight479.92 g/mol
Exact Mass479.14
IUPAC Namecis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide
SMILESCCn1c(=O)c2cc(NC(=O)[C@H]3C[C@H]3C(=O)Nc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O
InChIInChI=1S/C24H22ClN5O4/c1-3-29-20-8-7-14(9-18(20)23(33)30(4-2)24(29)34)27-21(31)16-11-17(16)22(32)28-15-6-5-13(12-26)19(25)10-15/h5-10,16-17H,3-4,11H2,1-2H3,(H,27,31)(H,28,32)/t16-,17+/m0/s1
InChIKeyIKCVVLQZUULGAP-DLBZAZTESA-N
XLogP2.94
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide with MolForge

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Related Compounds

2-chloro-4-[2-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)hydrazinyl]benzonitrile
CID 154468806
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
N'-(3-chloro-4-cyanophenyl)-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]-2-hydroxypentanediamide
CID 140820409
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)-N'-(1,3-diethyl-7-fluoro-2,4-dioxoquinazolin-6-yl)-3-methylpentanediamide
CID 90454950
2-[(3-chloro-4-cyanophenoxy)methyl]-N-[3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazolin-6-yl]piperidine-1-carboxamide
CID 130221060
(E)-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)but-2-enamide
CID 118658180
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
N-[(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentyl]-3-(cyclopropylmethyl)-1-ethyl-2,4-dioxoquinazoline-6-carboxamide
CID 130220870
N-(3-chloro-4-cyanophenyl)-N'-[3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazolin-6-yl]-3-hydroxy-3-methylpentanediamide
CID 78324932
N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63715589

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of 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) is cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide is CCn1c(=O)c2cc(NC(=O)[C@H]3C[C@H]3C(=O)Nc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O.
What is the InChIKey of cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide?
The InChIKey is IKCVVLQZUULGAP-DLBZAZTESA-N. The full InChI is InChI=1S/C24H22ClN5O4/c1-3-29-20-8-7-14(9-18(20)23(33)30(4-2)24(29)34)27-21(31)16-11-17(16)22(32)28-15-6-5-13(12-26)19(25)10-15/h5-10,16-17H,3-4,11H2,1-2H3,(H,27,31)(H,28,32)/t16-,17+/m0/s1.
What are the key properties of cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide?
cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide has a molecular weight of 479.92 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-N-(3-chloro-4-cyanophenyl)-2-N-(1,3-diethyl-2,4-dioxoquinazolin-6-yl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 130221572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).