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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide

C36H42ClN5O3S — CID 70107025

IUPACN-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide
SMILESCN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)c3cccs3)CC2)C1
InChIInChI=1S/C36H42ClN5O3S/c1-40(2)22-25-18-26-19-28(37)10-11-32(26)42(23-25)35(44)31(20-27-21-38-30-7-4-3-6-29(27)30)39-34(43)12-9-24-13-15-41(16-14-24)36(45)33-8-5-17-46-33/h3-8,10-11,17,19,21,24-25,31,38H,9,12-16,18,20,22-23H2,1-2H3,(H,39,43)/t25-,31+/m0/s1
InChIKeyYBDUAAINYSISCS-VVFBEHOQSA-N
MW660.28 g/mol
LogP6.01
Rot. Bonds10

About 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide

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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide (PubChem CID 70107025) has the molecular formula C36H42ClN5O3S and a molecular weight of 660.28 g/mol. Its IUPAC name is 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide
PubChem CID70107025
Molecular FormulaC36H42ClN5O3S
Molecular Weight660.28 g/mol
Exact Mass659.27
IUPAC NameN-[(2R)-1-[(3S)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide
SMILESCN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)c3cccs3)CC2)C1
InChIInChI=1S/C36H42ClN5O3S/c1-40(2)22-25-18-26-19-28(37)10-11-32(26)42(23-25)35(44)31(20-27-21-38-30-7-4-3-6-29(27)30)39-34(43)12-9-24-13-15-41(16-14-24)36(45)33-8-5-17-46-33/h3-8,10-11,17,19,21,24-25,31,38H,9,12-16,18,20,22-23H2,1-2H3,(H,39,43)/t25-,31+/m0/s1
InChIKeyYBDUAAINYSISCS-VVFBEHOQSA-N
XLogP6.01
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.28
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide?
The IUPAC name of 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide (CID 70107025) is 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide.
What is the SMILES notation for 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide?
The canonical SMILES for 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide is CN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)c3cccs3)CC2)C1.
What is the InChIKey of 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide?
The InChIKey is YBDUAAINYSISCS-VVFBEHOQSA-N. The full InChI is InChI=1S/C36H42ClN5O3S/c1-40(2)22-25-18-26-19-28(37)10-11-32(26)42(23-25)35(44)31(20-27-21-38-30-7-4-3-6-29(27)30)39-34(43)12-9-24-13-15-41(16-14-24)36(45)33-8-5-17-46-33/h3-8,10-11,17,19,21,24-25,31,38H,9,12-16,18,20,22-23H2,1-2H3,(H,39,43)/t25-,31+/m0/s1.
What are the key properties of 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide?
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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide has a molecular weight of 660.28 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-[1-(thiophene-2-carbonyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 70107025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).