4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide

C36H45F2N5O3 — CID 164940234

IUPAC4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
SMILESCC(C)C1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC(O)CC4)c4ccc(N5CC6CCC5CO6)nc4)cc3cc2C1
InChIInChI=1S/C36H45F2N5O3/c1-22(2)36(38)11-7-31-26(18-36)16-24-15-25(17-30(37)34(24)40-31)35(45)41-32(10-14-42-12-8-28(44)9-13-42)23-3-6-33(39-19-23)43-20-29-5-4-27(43)21-46-29/h3,6,15-17,19,22,27-29,32,44H,4-5,7-14,18,20-21H2,1-2H3,(H,41,45)/t27?,29?,32-,36?/m1/s1
InChIKeyYHIGKXYWELUNTI-VFRQBIBYSA-N
MW633.78 g/mol
LogP5.31
Rot. Bonds8

About 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide

4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (PubChem CID 164940234) has the molecular formula C36H45F2N5O3 and a molecular weight of 633.78 g/mol. Its IUPAC name is 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide.

Molecular Properties

Compound Name4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
PubChem CID164940234
Molecular FormulaC36H45F2N5O3
Molecular Weight633.78 g/mol
Exact Mass633.35
IUPAC Name4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide
SMILESCC(C)C1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC(O)CC4)c4ccc(N5CC6CCC5CO6)nc4)cc3cc2C1
InChIInChI=1S/C36H45F2N5O3/c1-22(2)36(38)11-7-31-26(18-36)16-24-15-25(17-30(37)34(24)40-31)35(45)41-32(10-14-42-12-8-28(44)9-13-42)23-3-6-33(39-19-23)43-20-29-5-4-27(43)21-46-29/h3,6,15-17,19,22,27-29,32,44H,4-5,7-14,18,20-21H2,1-2H3,(H,41,45)/t27?,29?,32-,36?/m1/s1
InChIKeyYHIGKXYWELUNTI-VFRQBIBYSA-N
XLogP5.31
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide with MolForge

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Related Compounds

[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 145960355
8-[(1S)-1-(3-fluoroanilino)ethyl]-N-(2-hydroxyethyl)-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029965
8-[(1R)-1-(3-fluoroanilino)ethyl]-N-(2-hydroxyethyl)-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029966
(4-(8-(6-Methylpyridin-3-yl)quinazolin-2-ylamino)phenyl)(morpholino)methanone
CID 54585213
2-fluoro-N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
CID 71584543
(6-Fluoroquinolin-3-yl)(4-(4-methyl-6-(4-(trifluoromethyl)pyridin-2-ylamino)-2,3'-bipyridin-6'-ylamino)piperidin-1-yl)methanone
CID 71003456
(2,8-Dimethylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098946
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-8-ylmethanone
CID 119098970
(6-Methylquinolin-3-yl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 119098976
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-4-ylmethanone
CID 119098991
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-3-ylmethanone
CID 119099017
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-quinolin-6-ylmethanone
CID 119099036

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The IUPAC name of 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide (CID 164940234) is 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide.
What is the SMILES notation for 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The canonical SMILES for 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide is CC(C)C1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC(O)CC4)c4ccc(N5CC6CCC5CO6)nc4)cc3cc2C1.
What is the InChIKey of 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
The InChIKey is YHIGKXYWELUNTI-VFRQBIBYSA-N. The full InChI is InChI=1S/C36H45F2N5O3/c1-22(2)36(38)11-7-31-26(18-36)16-24-15-25(17-30(37)34(24)40-31)35(45)41-32(10-14-42-12-8-28(44)9-13-42)23-3-6-33(39-19-23)43-20-29-5-4-27(43)21-46-29/h3,6,15-17,19,22,27-29,32,44H,4-5,7-14,18,20-21H2,1-2H3,(H,41,45)/t27?,29?,32-,36?/m1/s1.
What are the key properties of 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide?
4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide has a molecular weight of 633.78 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-3-pyridinyl]propyl]-7-propan-2-yl-6,8-dihydro-5H-acridine-2-carboxamide is sourced from PubChem (CID 164940234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).