(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide

C37H44F3N5O3 — CID 155320038

IUPAC(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide
SMILESCN1CC(NC(=O)c2cccc([C@@H](CCNC(=O)c3ccc4nc5c(cc4c3)C[C@@H](C3(C(F)(F)F)CC3)CC5)N3CCC[C@H]3CO)c2)C1
InChIInChI=1S/C37H44F3N5O3/c1-44-20-29(21-44)42-35(48)24-5-2-4-23(16-24)33(45-15-3-6-30(45)22-46)11-14-41-34(47)25-7-9-31-26(17-25)18-27-19-28(8-10-32(27)43-31)36(12-13-36)37(38,39)40/h2,4-5,7,9,16-18,28-30,33,46H,3,6,8,10-15,19-22H2,1H3,(H,41,47)(H,42,48)/t28-,30-,33+/m0/s1
InChIKeyWIJNFSBRMPFOCE-QGGQTPNESA-N
MW663.79 g/mol
LogP5.04
Rot. Bonds10

About (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide

(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide (PubChem CID 155320038) has the molecular formula C37H44F3N5O3 and a molecular weight of 663.79 g/mol. Its IUPAC name is (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide.

Molecular Properties

Compound Name(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide
PubChem CID155320038
Molecular FormulaC37H44F3N5O3
Molecular Weight663.79 g/mol
Exact Mass663.34
IUPAC Name(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide
SMILESCN1CC(NC(=O)c2cccc([C@@H](CCNC(=O)c3ccc4nc5c(cc4c3)C[C@@H](C3(C(F)(F)F)CC3)CC5)N3CCC[C@H]3CO)c2)C1
InChIInChI=1S/C37H44F3N5O3/c1-44-20-29(21-44)42-35(48)24-5-2-4-23(16-24)33(45-15-3-6-30(45)22-46)11-14-41-34(47)25-7-9-31-26(17-25)18-27-19-28(8-10-32(27)43-31)36(12-13-36)37(38,39)40/h2,4-5,7,9,16-18,28-30,33,46H,3,6,8,10-15,19-22H2,1H3,(H,41,47)(H,42,48)/t28-,30-,33+/m0/s1
InChIKeyWIJNFSBRMPFOCE-QGGQTPNESA-N
XLogP5.04
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide with MolForge

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Related Compounds

methyl 2-[1-[3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]-3-[[7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carbonyl]amino]propyl]piperidin-4-yl]acetate
CID 171773235
(7S)-N-[(3R)-3-(4-hydroxypiperidin-1-yl)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]propyl]-7-(1-methylcyclopropyl)-5,6,7,8-tetrahydroacridine-2-carboxamide
CID 155319902
N-[3-(4-hydroxypiperidin-1-yl)propyl]-5,6,7,8-tetrahydroacridine-2-carboxamide
CID 155331858
5-[(1R)-3-hydroxy-1-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 164934880
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320453
(7S)-7-tert-butyl-N-[3-(4-hydroxypiperidin-1-yl)-1-[3-(piperidin-3-ylcarbamoyl)phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320577
3-[hydroxy-(1-methylpiperidin-3-yl)methyl]benzoic acid
CID 83856040
3-chloro-N-(1-methylpiperidin-3-yl)benzamide
CID 77452165
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320323
3-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 110867653
N-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]quinoline-6-carboxamide
CID 124754325
(7S)-7-tert-butyl-N-[(1R)-3-(4-hydroxypiperidin-1-yl)-1-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]propyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
CID 155320832

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide?
The IUPAC name of (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide (CID 155320038) is (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide.
What is the SMILES notation for (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide?
The canonical SMILES for (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide is CN1CC(NC(=O)c2cccc([C@@H](CCNC(=O)c3ccc4nc5c(cc4c3)C[C@@H](C3(C(F)(F)F)CC3)CC5)N3CCC[C@H]3CO)c2)C1.
What is the InChIKey of (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide?
The InChIKey is WIJNFSBRMPFOCE-QGGQTPNESA-N. The full InChI is InChI=1S/C37H44F3N5O3/c1-44-20-29(21-44)42-35(48)24-5-2-4-23(16-24)33(45-15-3-6-30(45)22-46)11-14-41-34(47)25-7-9-31-26(17-25)18-27-19-28(8-10-32(27)43-31)36(12-13-36)37(38,39)40/h2,4-5,7,9,16-18,28-30,33,46H,3,6,8,10-15,19-22H2,1H3,(H,41,47)(H,42,48)/t28-,30-,33+/m0/s1.
What are the key properties of (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide?
(7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide has a molecular weight of 663.79 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[(3R)-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]propyl]-7-[1-(trifluoromethyl)cyclopropyl]-5,6,7,8-tetrahydroacridine-2-carboxamide is sourced from PubChem (CID 155320038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).