(6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C30H35N5OS — CID 11847631

IUPAC(6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NCc5cccnc5)c4)cc3cc2C1
InChIInChI=1S/C30H35N5OS/c1-30(2,3)23-9-10-25-21(13-23)12-22-15-27(37-29(22)35-25)28(36)34-26(16-31)20-7-4-8-24(14-20)33-18-19-6-5-11-32-17-19/h4-8,11-12,14-15,17,23,26,33H,9-10,13,16,18,31H2,1-3H3,(H,34,36)/t23-,26-/m1/s1
InChIKeyWGFABGCBFAVIOK-ZEQKJWHPSA-N
MW513.71 g/mol
LogP5.88
Rot. Bonds7

About (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 11847631) has the molecular formula C30H35N5OS and a molecular weight of 513.71 g/mol. Its IUPAC name is (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID11847631
Molecular FormulaC30H35N5OS
Molecular Weight513.71 g/mol
Exact Mass513.26
IUPAC Name(6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NCc5cccnc5)c4)cc3cc2C1
InChIInChI=1S/C30H35N5OS/c1-30(2,3)23-9-10-25-21(13-23)12-22-15-27(37-29(22)35-25)28(36)34-26(16-31)20-7-4-8-24(14-20)33-18-19-6-5-11-32-17-19/h4-8,11-12,14-15,17,23,26,33H,9-10,13,16,18,31H2,1-3H3,(H,34,36)/t23-,26-/m1/s1
InChIKeyWGFABGCBFAVIOK-ZEQKJWHPSA-N
XLogP5.88
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

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Related Compounds

3-amino-N-(4-methylphenyl)-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1086314
N-[[(2S,3R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70681619
N-[[1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683740
N-[[(2S)-4,4-difluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70683743
N-[[(2S,3R)-3-methyl-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70685887
N-[[(2S,3R)-3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70690041
N-[[(2S,3S)-3-methyl-1-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]quinoline-8-carboxamide
CID 70694255
N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]-5-pyridin-4-ylthiophene-2-carboxamide
CID 56602149
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 138671355
Cathepsin Inhibitor, Column 6 Row 1
CID 71463537
Cathepsin Inhibitor, Column 6 Row 3
CID 71463539
8-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid cyclopentylcarbamoylmethyl-(2,3-dimethyl-phenyl)-amide
CID 1457119

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 11847631) is (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NCc5cccnc5)c4)cc3cc2C1.
What is the InChIKey of (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is WGFABGCBFAVIOK-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H35N5OS/c1-30(2,3)23-9-10-25-21(13-23)12-22-15-27(37-29(22)35-25)28(36)34-26(16-31)20-7-4-8-24(14-20)33-18-19-6-5-11-32-17-19/h4-8,11-12,14-15,17,23,26,33H,9-10,13,16,18,31H2,1-3H3,(H,34,36)/t23-,26-/m1/s1.
What are the key properties of (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 513.71 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(1S)-2-amino-1-[3-(pyridin-3-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 11847631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).