(7S)-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 155331366

IUPAC(7S)-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
SMILESCC(C)[C@]1(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-AIHVPRHWSA-N
MW633.78 g/mol
LogP5.31
Rot. Bonds8

About (7S)-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

(7S)-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 155331366) has the molecular formula C36H45F2N5O3 and a molecular weight of 633.78 g/mol. Its IUPAC name is (7S)-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 Name(7S)-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 CID155331366
Molecular FormulaC36H45F2N5O3
Molecular Weight633.78 g/mol
Exact Mass633.35
IUPAC Name(7S)-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
SMILESCC(C)[C@]1(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-AIHVPRHWSA-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 (7S)-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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Frequently Asked Questions

What is the IUPAC name of (7S)-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 (7S)-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 155331366) is (7S)-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 (7S)-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 (7S)-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)[C@]1(F)CCc2nc3c(F)cc(C(=O)N[C@H](CCN4CCC(O)CC4)c4ccc(N5CC6CCC5CO6)nc4)cc3cc2C1.
What is the InChIKey of (7S)-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-AIHVPRHWSA-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 (7S)-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?
(7S)-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 (7S)-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 155331366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).