1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

C36H40ClN5O4S — CID 70105828

IUPAC1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(=O)c1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)s1
InChIInChI=1S/C36H40ClN5O4S/c1-22(43)32-10-11-33(47-32)36(46)41-14-12-24(13-15-41)34(44)39-30(18-26-19-38-29-7-5-4-6-28(26)29)35(45)42-21-23(20-40(2)3)16-25-17-27(37)8-9-31(25)42/h4-11,17,19,23-24,30,38H,12-16,18,20-21H2,1-3H3,(H,39,44)/t23-,30+/m0/s1
InChIKeyXKBYULLQHBRFOE-YUDQIZAISA-N
MW674.27 g/mol
LogP5.43
Rot. Bonds9

About 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 70105828) has the molecular formula C36H40ClN5O4S and a molecular weight of 674.27 g/mol. Its IUPAC name is 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
PubChem CID70105828
Molecular FormulaC36H40ClN5O4S
Molecular Weight674.27 g/mol
Exact Mass673.25
IUPAC Name1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
SMILESCC(=O)c1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)s1
InChIInChI=1S/C36H40ClN5O4S/c1-22(43)32-10-11-33(47-32)36(46)41-14-12-24(13-15-41)34(44)39-30(18-26-19-38-29-7-5-4-6-28(26)29)35(45)42-21-23(20-40(2)3)16-25-17-27(37)8-9-31(25)42/h4-11,17,19,23-24,30,38H,12-16,18,20-21H2,1-3H3,(H,39,44)/t23-,30+/m0/s1
InChIKeyXKBYULLQHBRFOE-YUDQIZAISA-N
XLogP5.43
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.27
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 70105828) is 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is CC(=O)c1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)s1.
What is the InChIKey of 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
The InChIKey is XKBYULLQHBRFOE-YUDQIZAISA-N. The full InChI is InChI=1S/C36H40ClN5O4S/c1-22(43)32-10-11-33(47-32)36(46)41-14-12-24(13-15-41)34(44)39-30(18-26-19-38-29-7-5-4-6-28(26)29)35(45)42-21-23(20-40(2)3)16-25-17-27(37)8-9-31(25)42/h4-11,17,19,23-24,30,38H,12-16,18,20-21H2,1-3H3,(H,39,44)/t23-,30+/m0/s1.
What are the key properties of 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?
1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 674.27 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetylthiophene-2-carbonyl)-N-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 70105828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).