2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide

C23H22Cl2N4O4 — CID 175692558

IUPAC2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=C(C(N)=O)[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C23H22Cl2N4O4/c1-11(22(26)30)14-9-33-10-16(14)29-23-27-8-13-6-12(4-5-15(13)28-23)19-20(24)17(31-2)7-18(32-3)21(19)25/h4-8,14,16H,1,9-10H2,2-3H3,(H2,26,30)(H,27,28,29)/t14-,16-/m1/s1
InChIKeyHNDVMIOLTQGTCA-GDBMZVCRSA-N
MW489.36 g/mol
LogP4.09
Rot. Bonds7

About 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide

2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 175692558) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
PubChem CID175692558
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Name2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
SMILESC=C(C(N)=O)[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIInChI=1S/C23H22Cl2N4O4/c1-11(22(26)30)14-9-33-10-16(14)29-23-27-8-13-6-12(4-5-15(13)28-23)19-20(24)17(31-2)7-18(32-3)21(19)25/h4-8,14,16H,1,9-10H2,2-3H3,(H2,26,30)(H,27,28,29)/t14-,16-/m1/s1
InChIKeyHNDVMIOLTQGTCA-GDBMZVCRSA-N
XLogP4.09
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-4-[[8-chloro-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 153327688
3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-N-prop-2-enyloxolane-3,4-diamine
CID 123535657
methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
CID 118048977
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950
(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine
CID 166829234
(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
CID 118041472
1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
CID 158026363
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
CID 134321604
[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid
CID 118036610
1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride
CID 158763015
[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036245
[(3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036249

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The IUPAC name of 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide (CID 175692558) is 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The canonical SMILES for 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide is C=C(C(N)=O)[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.
What is the InChIKey of 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
The InChIKey is HNDVMIOLTQGTCA-GDBMZVCRSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c1-11(22(26)30)14-9-33-10-16(14)29-23-27-8-13-6-12(4-5-15(13)28-23)19-20(24)17(31-2)7-18(32-3)21(19)25/h4-8,14,16H,1,9-10H2,2-3H3,(H2,26,30)(H,27,28,29)/t14-,16-/m1/s1.
What are the key properties of 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide?
2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 489.36 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 175692558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).