[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid

C23H22Cl2N4O4 — CID 118036245

IUPAC[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4[C@H]5C[C@H]5C[C@@H]4NC(=O)O)ncc3c2)c1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-32-16-8-17(33-2)20(25)18(19(16)24)10-3-4-14-12(5-10)9-26-22(27-14)29-21-13-6-11(13)7-15(21)28-23(30)31/h3-5,8-9,11,13,15,21,28H,6-7H2,1-2H3,(H,30,31)(H,26,27,29)/t11-,13-,15-,21+/m0/s1
InChIKeyZPYFAALHROPIIK-OORNIURLSA-N
MW489.36 g/mol
LogP5.08
Rot. Bonds6

About [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid

[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid (PubChem CID 118036245) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
PubChem CID118036245
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Name[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4[C@H]5C[C@H]5C[C@@H]4NC(=O)O)ncc3c2)c1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-32-16-8-17(33-2)20(25)18(19(16)24)10-3-4-14-12(5-10)9-26-22(27-14)29-21-13-6-11(13)7-15(21)28-23(30)31/h3-5,8-9,11,13,15,21,28H,6-7H2,1-2H3,(H,30,31)(H,26,27,29)/t11-,13-,15-,21+/m0/s1
InChIKeyZPYFAALHROPIIK-OORNIURLSA-N
XLogP5.08
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid with MolForge

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Related Compounds

[(3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036249
N-[(1S,2S,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
CID 118036416
[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid
CID 118036610
N-[(1S,2R,3S,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-6-methyl-3-bicyclo[3.1.0]hexanyl]prop-2-enamide
CID 146529122
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
[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride
CID 138731755
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
CID 134321604
cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 118036129
(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine
CID 166829234
1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one
CID 146532669
(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 138731772

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid?
The IUPAC name of [(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) is [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid.
What is the SMILES notation for [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid?
The canonical SMILES for [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid is COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4[C@H]5C[C@H]5C[C@@H]4NC(=O)O)ncc3c2)c1Cl.
What is the InChIKey of [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid?
The InChIKey is ZPYFAALHROPIIK-OORNIURLSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c1-32-16-8-17(33-2)20(25)18(19(16)24)10-3-4-14-12(5-10)9-26-22(27-14)29-21-13-6-11(13)7-15(21)28-23(30)31/h3-5,8-9,11,13,15,21,28H,6-7H2,1-2H3,(H,30,31)(H,26,27,29)/t11-,13-,15-,21+/m0/s1.
What are the key properties of [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid?
[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid has a molecular weight of 489.36 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid is sourced from PubChem (CID 118036245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).