1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol

C33H41FN4O3 — CID 170956884

IUPAC1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OCC34CCCNC3CCC4)nc3c(F)c(-c4cc(O)ccc4C4CCC4)ccc23)C1
InChIInChI=1S/C33H41FN4O3/c1-32(40)13-5-17-38(19-32)30-25-12-11-24(26-18-22(39)9-10-23(26)21-6-2-7-21)28(34)29(25)36-31(37-30)41-20-33-14-3-8-27(33)35-16-4-15-33/h9-12,18,21,27,35,39-40H,2-8,13-17,19-20H2,1H3
InChIKeyHCLXGPPDIFBGII-UHFFFAOYSA-N
MW560.71 g/mol
LogP6.06
Rot. Bonds6

About 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol

1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 170956884) has the molecular formula C33H41FN4O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
PubChem CID170956884
Molecular FormulaC33H41FN4O3
Molecular Weight560.71 g/mol
Exact Mass560.32
IUPAC Name1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(c2nc(OCC34CCCNC3CCC4)nc3c(F)c(-c4cc(O)ccc4C4CCC4)ccc23)C1
InChIInChI=1S/C33H41FN4O3/c1-32(40)13-5-17-38(19-32)30-25-12-11-24(26-18-22(39)9-10-23(26)21-6-2-7-21)28(34)29(25)36-31(37-30)41-20-33-14-3-8-27(33)35-16-4-15-33/h9-12,18,21,27,35,39-40H,2-8,13-17,19-20H2,1H3
InChIKeyHCLXGPPDIFBGII-UHFFFAOYSA-N
XLogP6.06
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Related Compounds

1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(5-hydroxy-2-propan-2-ylphenyl)quinazolin-4-yl]piperidin-3-ol
CID 170956431
1-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 174325869
1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 174241374
(3R)-1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-bromo-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 170956880
4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethylnaphthalen-2-ol
CID 170564049
1-[2-[[(7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-4-yl]-3-(trifluoromethyl)piperidin-3-ol
CID 170956458
(3R)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[1-(piperidin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 171485375
(3R)-1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 170956514
1-[2-[[1-(2,6-dimethyloxan-4-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 176661995
(6S)-4-[8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176662238
(3R)-1-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 169153722
4-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol
CID 176662494

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol (CID 170956884) is 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol is CC1(O)CCCN(c2nc(OCC34CCCNC3CCC4)nc3c(F)c(-c4cc(O)ccc4C4CCC4)ccc23)C1.
What is the InChIKey of 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is HCLXGPPDIFBGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O3/c1-32(40)13-5-17-38(19-32)30-25-12-11-24(26-18-22(39)9-10-23(26)21-6-2-7-21)28(34)29(25)36-31(37-30)41-20-33-14-3-8-27(33)35-16-4-15-33/h9-12,18,21,27,35,39-40H,2-8,13-17,19-20H2,1H3.
What are the key properties of 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol?
1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 560.71 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylmethoxy)-7-(2-cyclobutyl-5-hydroxyphenyl)-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 170956884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).