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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide

C37H42ClN5O4 — CID 70104557

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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C37H42ClN5O4/c1-41(2)22-24-18-27-19-29(38)10-13-34(27)43(23-24)37(46)33(20-28-21-39-32-7-5-4-6-31(28)32)40-35(44)25-14-16-42(17-15-25)36(45)26-8-11-30(47-3)12-9-26/h4-13,19,21,24-25,33,39H,14-18,20,22-23H2,1-3H3,(H,40,44)/t24-,33+/m0/s1
InChIKeyPUXVEWBUZPPWEZ-CAQRMWTPSA-N
MW656.23 g/mol
LogP5.18
Rot. Bonds9

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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide

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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide (PubChem CID 70104557) has the molecular formula C37H42ClN5O4 and a molecular weight of 656.23 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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide.

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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
PubChem CID70104557
Molecular FormulaC37H42ClN5O4
Molecular Weight656.23 g/mol
Exact Mass655.29
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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide
SMILESCOc1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)cc1
InChIInChI=1S/C37H42ClN5O4/c1-41(2)22-24-18-27-19-29(38)10-13-34(27)43(23-24)37(46)33(20-28-21-39-32-7-5-4-6-31(28)32)40-35(44)25-14-16-42(17-15-25)36(45)26-8-11-30(47-3)12-9-26/h4-13,19,21,24-25,33,39H,14-18,20,22-23H2,1-3H3,(H,40,44)/t24-,33+/m0/s1
InChIKeyPUXVEWBUZPPWEZ-CAQRMWTPSA-N
XLogP5.18
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.23
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide?
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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide (CID 70104557) 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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide.
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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide?
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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide is COc1ccc(C(=O)N2CCC(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](CN(C)C)Cc4cc(Cl)ccc43)CC2)cc1.
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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide?
The InChIKey is PUXVEWBUZPPWEZ-CAQRMWTPSA-N. The full InChI is InChI=1S/C37H42ClN5O4/c1-41(2)22-24-18-27-19-29(38)10-13-34(27)43(23-24)37(46)33(20-28-21-39-32-7-5-4-6-31(28)32)40-35(44)25-14-16-42(17-15-25)36(45)26-8-11-30(47-3)12-9-26/h4-13,19,21,24-25,33,39H,14-18,20,22-23H2,1-3H3,(H,40,44)/t24-,33+/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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide?
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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide has a molecular weight of 656.23 g/mol, XLogP of 5.18, 9 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]-1-(4-methoxybenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 70104557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).