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

C34H38ClN5O3S — CID 70103797

IUPACN-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCN(C)C[C@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)c3cccs3)CC2)C1
InChIInChI=1S/C34H38ClN5O3S/c1-38(2)20-22-16-24-17-26(35)9-10-30(24)40(21-22)33(42)29(18-25-19-36-28-7-4-3-6-27(25)28)37-32(41)23-11-13-39(14-12-23)34(43)31-8-5-15-44-31/h3-10,15,17,19,22-23,29,36H,11-14,16,18,20-21H2,1-2H3,(H,37,41)/t22-,29-/m1/s1
InChIKeyFSAZXJVCSMCZQF-KPURRNSFSA-N
MW632.23 g/mol
LogP5.23
Rot. Bonds8

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

N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (PubChem CID 70103797) has the molecular formula C34H38ClN5O3S and a molecular weight of 632.23 g/mol. Its IUPAC name is N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
PubChem CID70103797
Molecular FormulaC34H38ClN5O3S
Molecular Weight632.23 g/mol
Exact Mass631.24
IUPAC NameN-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
SMILESCN(C)C[C@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)c3cccs3)CC2)C1
InChIInChI=1S/C34H38ClN5O3S/c1-38(2)20-22-16-24-17-26(35)9-10-30(24)40(21-22)33(42)29(18-25-19-36-28-7-4-3-6-27(25)28)37-32(41)23-11-13-39(14-12-23)34(43)31-8-5-15-44-31/h3-10,15,17,19,22-23,29,36H,11-14,16,18,20-21H2,1-2H3,(H,37,41)/t22-,29-/m1/s1
InChIKeyFSAZXJVCSMCZQF-KPURRNSFSA-N
XLogP5.23
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.23
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (CID 70103797) is N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is CN(C)C[C@H]1Cc2cc(Cl)ccc2N(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)c3cccs3)CC2)C1.
What is the InChIKey of N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is FSAZXJVCSMCZQF-KPURRNSFSA-N. The full InChI is InChI=1S/C34H38ClN5O3S/c1-38(2)20-22-16-24-17-26(35)9-10-30(24)40(21-22)33(42)29(18-25-19-36-28-7-4-3-6-27(25)28)37-32(41)23-11-13-39(14-12-23)34(43)31-8-5-15-44-31/h3-10,15,17,19,22-23,29,36H,11-14,16,18,20-21H2,1-2H3,(H,37,41)/t22-,29-/m1/s1.
What are the key properties of N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide?
N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 632.23 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3R)-6-chloro-3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 70103797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).