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

C31H39FN4O3 — CID 170956431

IUPAC1-[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
SMILESCC(C)c1ccc(O)cc1-c1ccc2c(N3CCCC(O)C3)nc(OCC34CCCNC3CCC4)nc2c1F
InChIInChI=1S/C31H39FN4O3/c1-19(2)22-9-8-20(37)16-25(22)23-10-11-24-28(27(23)32)34-30(35-29(24)36-15-4-6-21(38)17-36)39-18-31-12-3-7-26(31)33-14-5-13-31/h8-11,16,19,21,26,33,37-38H,3-7,12-15,17-18H2,1-2H3
InChIKeyRHMWVVKBVWDSLJ-UHFFFAOYSA-N
MW534.68 g/mol
LogP5.53
Rot. Bonds6

About 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

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 (PubChem CID 170956431) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID170956431
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Name1-[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
SMILESCC(C)c1ccc(O)cc1-c1ccc2c(N3CCCC(O)C3)nc(OCC34CCCNC3CCC4)nc2c1F
InChIInChI=1S/C31H39FN4O3/c1-19(2)22-9-8-20(37)16-25(22)23-10-11-24-28(27(23)32)34-30(35-29(24)36-15-4-6-21(38)17-36)39-18-31-12-3-7-26(31)33-14-5-13-31/h8-11,16,19,21,26,33,37-38H,3-7,12-15,17-18H2,1-2H3
InChIKeyRHMWVVKBVWDSLJ-UHFFFAOYSA-N
XLogP5.53
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylphenol
CID 164521480
(3R)-1-[2-[[(4aS,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-fluoropyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170956918
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
3-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylphenol
CID 164521456
4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-[(3R)-3-hydroxypiperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-2-(difluoromethyl)isoquinolin-1-one
CID 170956484
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
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
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 167168745
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidine-4-carbonitrile;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-4-yl]piperidin-3-ol
CID 170956529

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(O)cc1-c1ccc2c(N3CCCC(O)C3)nc(OCC34CCCNC3CCC4)nc2c1F.
What is the InChIKey of 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?
The InChIKey is RHMWVVKBVWDSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-19(2)22-9-8-20(37)16-25(22)23-10-11-24-28(27(23)32)34-30(35-29(24)36-15-4-6-21(38)17-36)39-18-31-12-3-7-26(31)33-14-5-13-31/h8-11,16,19,21,26,33,37-38H,3-7,12-15,17-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 534.68 g/mol, XLogP of 5.53, 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)-8-fluoro-7-(5-hydroxy-2-propan-2-ylphenyl)quinazolin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170956431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).