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

C40H44ClN5O3S — CID 70104922

IUPAC3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide
SMILESCN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)c3scc4ccccc34)CC2)C1
InChIInChI=1S/C40H44ClN5O3S/c1-44(2)23-27-19-29-20-31(41)12-13-36(29)46(24-27)39(48)35(21-30-22-42-34-10-6-5-8-32(30)34)43-37(47)14-11-26-15-17-45(18-16-26)40(49)38-33-9-4-3-7-28(33)25-50-38/h3-10,12-13,20,22,25-27,35,42H,11,14-19,21,23-24H2,1-2H3,(H,43,47)/t27-,35+/m0/s1
InChIKeyVFNHBTOIBYZWFS-JCVFDAPQSA-N
MW710.34 g/mol
LogP7.16
Rot. Bonds10

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

3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide (PubChem CID 70104922) has the molecular formula C40H44ClN5O3S and a molecular weight of 710.34 g/mol. Its IUPAC name is 3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide.

Molecular Properties

Compound Name3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide
PubChem CID70104922
Molecular FormulaC40H44ClN5O3S
Molecular Weight710.34 g/mol
Exact Mass709.29
IUPAC Name3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide
SMILESCN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)c3scc4ccccc34)CC2)C1
InChIInChI=1S/C40H44ClN5O3S/c1-44(2)23-27-19-29-20-31(41)12-13-36(29)46(24-27)39(48)35(21-30-22-42-34-10-6-5-8-32(30)34)43-37(47)14-11-26-15-17-45(18-16-26)40(49)38-33-9-4-3-7-28(33)25-50-38/h3-10,12-13,20,22,25-27,35,42H,11,14-19,21,23-24H2,1-2H3,(H,43,47)/t27-,35+/m0/s1
InChIKeyVFNHBTOIBYZWFS-JCVFDAPQSA-N
XLogP7.16
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.34
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide?
The IUPAC name of 3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide (CID 70104922) is 3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide.
What is the SMILES notation for 3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide?
The canonical SMILES for 3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide is CN(C)C[C@@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCC2CCN(C(=O)c3scc4ccccc34)CC2)C1.
What is the InChIKey of 3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide?
The InChIKey is VFNHBTOIBYZWFS-JCVFDAPQSA-N. The full InChI is InChI=1S/C40H44ClN5O3S/c1-44(2)23-27-19-29-20-31(41)12-13-36(29)46(24-27)39(48)35(21-30-22-42-34-10-6-5-8-32(30)34)43-37(47)14-11-26-15-17-45(18-16-26)40(49)38-33-9-4-3-7-28(33)25-50-38/h3-10,12-13,20,22,25-27,35,42H,11,14-19,21,23-24H2,1-2H3,(H,43,47)/t27-,35+/m0/s1.
What are the key properties of 3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide?
3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide has a molecular weight of 710.34 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-benzothiophene-1-carbonyl)piperidin-4-yl]-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]propanamide is sourced from PubChem (CID 70104922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).