7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol

C22H30ClN3O2 — CID 11647084

IUPAC7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCCN1CCC[C@@H]1CNC1c2cc3nc(Cl)cc(C)c3cc2OC(C)(C)C1O
InChIInChI=1S/C22H30ClN3O2/c1-5-26-8-6-7-14(26)12-24-20-16-10-17-15(13(2)9-19(23)25-17)11-18(16)28-22(3,4)21(20)27/h9-11,14,20-21,24,27H,5-8,12H2,1-4H3/t14-,20?,21?/m1/s1
InChIKeyBAQBVLMAIRROTP-OZJRSANCSA-N
MW403.95 g/mol
LogP3.84
Rot. Bonds4

About 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol

7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (PubChem CID 11647084) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.

Molecular Properties

Compound Name7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
PubChem CID11647084
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol
SMILESCCN1CCC[C@@H]1CNC1c2cc3nc(Cl)cc(C)c3cc2OC(C)(C)C1O
InChIInChI=1S/C22H30ClN3O2/c1-5-26-8-6-7-14(26)12-24-20-16-10-17-15(13(2)9-19(23)25-17)11-18(16)28-22(3,4)21(20)27/h9-11,14,20-21,24,27H,5-8,12H2,1-4H3/t14-,20?,21?/m1/s1
InChIKeyBAQBVLMAIRROTP-OZJRSANCSA-N
XLogP3.84
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-chloro-2,2,9-trimethyl-4-[2-(thian-4-yl)ethylamino]-3,4-dihydropyrano[2,3-g]quinolin-3-ol
CID 11567978
(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 54016788
2-chloro-6-[(1-ethylpyrrolidin-2-yl)methylamino]pyridine-4-carbonitrile
CID 83074714
5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylpyrimidin-4-amine
CID 135100956
3-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 43195906
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4,4-trimethylcyclopentan-1-amine
CID 106661614
6-chloro-2-[(1-ethylpyrrolidin-2-yl)methylamino]pyridine-3-carboxylic acid
CID 63376785
3,6-dichloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridine-2-carboxamide
CID 43109626
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridin-4-amine
CID 102824002
N-[(4-chloro-2-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 113461461
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17215932
2-chloro-6-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103320516

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The IUPAC name of 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol (CID 11647084) is 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol.
What is the SMILES notation for 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The canonical SMILES for 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol is CCN1CCC[C@@H]1CNC1c2cc3nc(Cl)cc(C)c3cc2OC(C)(C)C1O.
What is the InChIKey of 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
The InChIKey is BAQBVLMAIRROTP-OZJRSANCSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-5-26-8-6-7-14(26)12-24-20-16-10-17-15(13(2)9-19(23)25-17)11-18(16)28-22(3,4)21(20)27/h9-11,14,20-21,24,27H,5-8,12H2,1-4H3/t14-,20?,21?/m1/s1.
What are the key properties of 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol?
7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol has a molecular weight of 403.95 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-2,2,9-trimethyl-3,4-dihydropyrano[2,3-g]quinolin-3-ol is sourced from PubChem (CID 11647084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).