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

C34H39FN4O3 — CID 174325869

IUPAC1-[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
SMILESCN1CCCC2(COc3nc(N4CCCC(C)(O)C4)c4ccc(-c5cc(O)cc6ccccc56)c(F)c4n3)CCCC12
InChIInChI=1S/C34H39FN4O3/c1-33(41)13-6-17-39(20-33)31-26-12-11-25(27-19-23(40)18-22-8-3-4-9-24(22)27)29(35)30(26)36-32(37-31)42-21-34-14-5-10-28(34)38(2)16-7-15-34/h3-4,8-9,11-12,18-19,28,40-41H,5-7,10,13-17,20-21H2,1-2H3
InChIKeyFIZAWDVPKVTFLY-UHFFFAOYSA-N
MW570.71 g/mol
LogP6.29
Rot. Bonds5

About 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

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 (PubChem CID 174325869) has the molecular formula C34H39FN4O3 and a molecular weight of 570.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID174325869
Molecular FormulaC34H39FN4O3
Molecular Weight570.71 g/mol
Exact Mass570.30
IUPAC Name1-[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
SMILESCN1CCCC2(COc3nc(N4CCCC(C)(O)C4)c4ccc(-c5cc(O)cc6ccccc56)c(F)c4n3)CCCC12
InChIInChI=1S/C34H39FN4O3/c1-33(41)13-6-17-39(20-33)31-26-12-11-25(27-19-23(40)18-22-8-3-4-9-24(22)27)29(35)30(26)36-32(37-31)42-21-34-14-5-10-28(34)38(2)16-7-15-34/h3-4,8-9,11-12,18-19,28,40-41H,5-7,10,13-17,20-21H2,1-2H3
InChIKeyFIZAWDVPKVTFLY-UHFFFAOYSA-N
XLogP6.29
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 165123850
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
(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
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
(6S)-4-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 176662210
4-[4-(4,7-diazaspiro[2.5]octan-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 170683507
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
1-[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 176754052
2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one
CID 170956964
(8aS)-7-[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-fluoroquinazolin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 170956778

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCC2(COc3nc(N4CCCC(C)(O)C4)c4ccc(-c5cc(O)cc6ccccc56)c(F)c4n3)CCCC12.
What is the InChIKey of 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?
The InChIKey is FIZAWDVPKVTFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O3/c1-33(41)13-6-17-39(20-33)31-26-12-11-25(27-19-23(40)18-22-8-3-4-9-24(22)27)29(35)30(26)36-32(37-31)42-21-34-14-5-10-28(34)38(2)16-7-15-34/h3-4,8-9,11-12,18-19,28,40-41H,5-7,10,13-17,20-21H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 570.71 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174325869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).