(3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol

C28H33ClN4O2 — CID 158340237

IUPAC(3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3c(Cl)cc(N4CC[C@@H](O)C4)cc23)CC1
InChIInChI=1S/C28H33ClN4O2/c1-28(10-11-28)27-30-25-22(15-19(16-23(25)29)33-14-9-20(34)17-33)26(31-27)32-12-7-18(8-13-32)21-5-3-4-6-24(21)35-2/h3-6,15-16,18,20,34H,7-14,17H2,1-2H3/t20-/m1/s1
InChIKeyLRLUBGKGSOOURD-HXUWFJFHSA-N
MW493.05 g/mol
LogP5.30
Rot. Bonds5

About (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol

(3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol (PubChem CID 158340237) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol
PubChem CID158340237
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC Name(3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol
SMILESCOc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3c(Cl)cc(N4CC[C@@H](O)C4)cc23)CC1
InChIInChI=1S/C28H33ClN4O2/c1-28(10-11-28)27-30-25-22(15-19(16-23(25)29)33-14-9-20(34)17-33)26(31-27)32-12-7-18(8-13-32)21-5-3-4-6-24(21)35-2/h3-6,15-16,18,20,34H,7-14,17H2,1-2H3/t20-/m1/s1
InChIKeyLRLUBGKGSOOURD-HXUWFJFHSA-N
XLogP5.30
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 118617808
(3R)-1-[8-chloro-2-(1-fluorocyclobutyl)-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 118617904
(3R)-1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 130339637
(3S)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 118617781
(3S)-1-[8-chloro-2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]quinazolin-6-yl]pyrrolidin-3-ol
CID 130352407
[1-[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-yl]methanol
CID 144986208
2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-pyrrolidin-1-ylquinazoline;ethane
CID 144986165
N-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]methyl]-2-morpholin-4-ylethanamine
CID 118513400
2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine
CID 144986231
2-[[4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]-2-(1-methylcyclopentyl)quinazolin-6-yl]-methylamino]ethanol;4-[4-[2-(dimethylamino)phenyl]piperidin-1-yl]-N-methyl-2-(1-methylcyclopentyl)-N-(2-morpholin-4-ylethyl)quinazolin-6-amine;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine;2-[[4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-yl]-methylamino]ethanol
CID 157236988
2-[[2-(1-fluorocyclopropyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]methylamino]ethanol
CID 118610453
ethane;4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-N-(2-morpholin-4-ylethyl)-2-[1-(trifluoromethyl)cyclopentyl]quinazolin-6-amine
CID 144986109

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol (CID 158340237) is (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol is COc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3c(Cl)cc(N4CC[C@@H](O)C4)cc23)CC1.
What is the InChIKey of (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol?
The InChIKey is LRLUBGKGSOOURD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c1-28(10-11-28)27-30-25-22(15-19(16-23(25)29)33-14-9-20(34)17-33)26(31-27)32-12-7-18(8-13-32)21-5-3-4-6-24(21)35-2/h3-6,15-16,18,20,34H,7-14,17H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol?
(3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol has a molecular weight of 493.05 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[8-chloro-4-[4-(2-methoxyphenyl)piperidin-1-yl]-2-(1-methylcyclopropyl)quinazolin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 158340237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).