(6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde

C65H78N10O5S2 — CID 158423564

IUPAC(6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CC[C@@H](C(C)(C)C)C3)c1cccc(N)c1.CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NCc5ccncc5)c4)cc3cc2C1.O=Cc1ccncc1
InChIInChI=1S/C30H35N5OS.C29H38N4O3S.C6H5NO/c1-30(2,3)23-7-8-25-21(14-23)13-22-16-27(37-29(22)35-25)28(36)34-26(17-31)20-5-4-6-24(15-20)33-18-19-9-11-32-12-10-19;1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(37-26(19)33-22)25(34)32-23(17-8-7-9-21(30)14-17)16-31-27(35)36-29(4,5)6;8-5-6-1-3-7-4-2-6/h4-6,9-13,15-16,23,26,33H,7-8,14,17-18,31H2,1-3H3,(H,34,36);7-9,12,14-15,20,23H,10-11,13,16,30H2,1-6H3,(H,31,35)(H,32,34);1-5H/t23-,26-;20-,23-;/m11./s1
InChIKeyHATVZDYCKYMEOC-XVDMQTHMSA-N
MW1143.54 g/mol
LogP12.80
Rot. Bonds13

About (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde

(6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde (PubChem CID 158423564) has the molecular formula C65H78N10O5S2 and a molecular weight of 1143.54 g/mol. Its IUPAC name is (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde.

Molecular Properties

Compound Name(6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde
PubChem CID158423564
Molecular FormulaC65H78N10O5S2
Molecular Weight1143.54 g/mol
Exact Mass1142.56
IUPAC Name(6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CC[C@@H](C(C)(C)C)C3)c1cccc(N)c1.CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NCc5ccncc5)c4)cc3cc2C1.O=Cc1ccncc1
InChIInChI=1S/C30H35N5OS.C29H38N4O3S.C6H5NO/c1-30(2,3)23-7-8-25-21(14-23)13-22-16-27(37-29(22)35-25)28(36)34-26(17-31)20-5-4-6-24(15-20)33-18-19-9-11-32-12-10-19;1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(37-26(19)33-22)25(34)32-23(17-8-7-9-21(30)14-17)16-31-27(35)36-29(4,5)6;8-5-6-1-3-7-4-2-6/h4-6,9-13,15-16,23,26,33H,7-8,14,17-18,31H2,1-3H3,(H,34,36);7-9,12,14-15,20,23H,10-11,13,16,30H2,1-6H3,(H,31,35)(H,32,34);1-5H/t23-,26-;20-,23-;/m11./s1
InChIKeyHATVZDYCKYMEOC-XVDMQTHMSA-N
XLogP12.80
TPSA229.23 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001143.54
LogP ≤ 512.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde with MolForge

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Related Compounds

N-[4-[2-(2-chloro-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)ethyl]cyclohexyl]quinoline-5-carboxamide;N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 158776164
(6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847630
(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
6-tert-butyl-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carboxylic acid [(1S)-2-amino-1-(3-pyridin-4-yl-phenyl)-ethyl]-amide
CID 11847785
ethyl N-[3-[(1S)-2-amino-1-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]phenyl]carbamate
CID 11847820
(6R)-N-[(1S)-2-amino-1-[3-(quinoxaline-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847863
(6R)-N-[(1S)-2-amino-1-[3-(1,2-thiazole-5-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847918
(6R)-N-[(1S)-2-amino-1-[3-(1H-pyrrole-2-carbonylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11848040
tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate
CID 58749664
2(S)-(3-amino-phenyl)-2-[(6(R)-tert-butyl-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carbonyl)-amino]-ethyl-carbamic acid tert-butyl ester
CID 58749739
(2-[(6(R)-tert-Butyl-5,6,7,8-tetrahydro-thieno[2,3-b]quinoline-2-carbonyl)-amino]-2(S)-{4-[(pyrazine-2-carbonyl)-amino]-phenyl}-ethyl)-carbamic acid tert-butyl ester
CID 58749761
tert-butyl N-[(2S)-2-(3-acetamidophenyl)-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]ethyl]carbamate
CID 58749769

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde?
The IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde (CID 158423564) is (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde.
What is the SMILES notation for (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde?
The canonical SMILES for (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CC[C@@H](C(C)(C)C)C3)c1cccc(N)c1.CC(C)(C)[C@@H]1CCc2nc3sc(C(=O)N[C@H](CN)c4cccc(NCc5ccncc5)c4)cc3cc2C1.O=Cc1ccncc1.
What is the InChIKey of (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde?
The InChIKey is HATVZDYCKYMEOC-XVDMQTHMSA-N. The full InChI is InChI=1S/C30H35N5OS.C29H38N4O3S.C6H5NO/c1-30(2,3)23-7-8-25-21(14-23)13-22-16-27(37-29(22)35-25)28(36)34-26(17-31)20-5-4-6-24(15-20)33-18-19-9-11-32-12-10-19;1-28(2,3)20-10-11-22-18(13-20)12-19-15-24(37-26(19)33-22)25(34)32-23(17-8-7-9-21(30)14-17)16-31-27(35)36-29(4,5)6;8-5-6-1-3-7-4-2-6/h4-6,9-13,15-16,23,26,33H,7-8,14,17-18,31H2,1-3H3,(H,34,36);7-9,12,14-15,20,23H,10-11,13,16,30H2,1-6H3,(H,31,35)(H,32,34);1-5H/t23-,26-;20-,23-;/m11./s1.
What are the key properties of (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde?
(6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde has a molecular weight of 1143.54 g/mol, XLogP of 12.80, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(1S)-2-amino-1-[3-(pyridin-4-ylmethylamino)phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;tert-butyl N-[(2S)-2-(3-aminophenyl)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]ethyl]carbamate;pyridine-4-carbaldehyde is sourced from PubChem (CID 158423564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).