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-(5-fluoro-1-methylindole-2-carbonyl)piperidine-4-carboxamide

C39H42ClFN6O3 — CID 70104101

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-(5-fluoro-1-methylindole-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)c3cc4cc(F)ccc4n3C)CC2)C1
InChIInChI=1S/C39H42ClFN6O3/c1-44(2)22-24-16-26-17-29(40)8-10-35(26)47(23-24)38(49)33(19-28-21-42-32-7-5-4-6-31(28)32)43-37(48)25-12-14-46(15-13-25)39(50)36-20-27-18-30(41)9-11-34(27)45(36)3/h4-11,17-18,20-21,24-25,33,42H,12-16,19,22-23H2,1-3H3,(H,43,48)/t24-,33-/m1/s1
InChIKeyVQXYOTGJPDPGGM-GJBXTBEHSA-N
MW697.26 g/mol
LogP5.80
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-(5-fluoro-1-methylindole-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-(5-fluoro-1-methylindole-2-carbonyl)piperidine-4-carboxamide (PubChem CID 70104101) has the molecular formula C39H42ClFN6O3 and a molecular weight of 697.26 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-(5-fluoro-1-methylindole-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-(5-fluoro-1-methylindole-2-carbonyl)piperidine-4-carboxamide
PubChem CID70104101
Molecular FormulaC39H42ClFN6O3
Molecular Weight697.26 g/mol
Exact Mass696.30
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-(5-fluoro-1-methylindole-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)c3cc4cc(F)ccc4n3C)CC2)C1
InChIInChI=1S/C39H42ClFN6O3/c1-44(2)22-24-16-26-17-29(40)8-10-35(26)47(23-24)38(49)33(19-28-21-42-32-7-5-4-6-31(28)32)43-37(48)25-12-14-46(15-13-25)39(50)36-20-27-18-30(41)9-11-34(27)45(36)3/h4-11,17-18,20-21,24-25,33,42H,12-16,19,22-23H2,1-3H3,(H,43,48)/t24-,33-/m1/s1
InChIKeyVQXYOTGJPDPGGM-GJBXTBEHSA-N
XLogP5.80
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.26
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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-(5-fluoro-1-methylindole-2-carbonyl)piperidine-4-carboxamide with MolForge

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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-(5-fluoro-1-methylindole-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-(5-fluoro-1-methylindole-2-carbonyl)piperidine-4-carboxamide (CID 70104101) 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-(5-fluoro-1-methylindole-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-(5-fluoro-1-methylindole-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-(5-fluoro-1-methylindole-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)c3cc4cc(F)ccc4n3C)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-(5-fluoro-1-methylindole-2-carbonyl)piperidine-4-carboxamide?
The InChIKey is VQXYOTGJPDPGGM-GJBXTBEHSA-N. The full InChI is InChI=1S/C39H42ClFN6O3/c1-44(2)22-24-16-26-17-29(40)8-10-35(26)47(23-24)38(49)33(19-28-21-42-32-7-5-4-6-31(28)32)43-37(48)25-12-14-46(15-13-25)39(50)36-20-27-18-30(41)9-11-34(27)45(36)3/h4-11,17-18,20-21,24-25,33,42H,12-16,19,22-23H2,1-3H3,(H,43,48)/t24-,33-/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-(5-fluoro-1-methylindole-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-(5-fluoro-1-methylindole-2-carbonyl)piperidine-4-carboxamide has a molecular weight of 697.26 g/mol, XLogP of 5.80, 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-(5-fluoro-1-methylindole-2-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 70104101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).