N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide

C36H42FN5O2S — CID 142055924

IUPACN-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide
SMILESCc1ccc2c(c1)C[C@H](CN(C)C)CN2C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(Sc2ccc(F)cc2)CC1
InChIInChI=1S/C36H42FN5O2S/c1-24-8-13-34-26(18-24)19-25(22-40(2)3)23-42(34)35(43)33(20-27-21-38-32-7-5-4-6-31(27)32)39-36(44)41-16-14-30(15-17-41)45-29-11-9-28(37)10-12-29/h4-13,18,21,25,30,33,38H,14-17,19-20,22-23H2,1-3H3,(H,39,44)/t25-,33-/m1/s1
InChIKeyVJAQYTOVPNJIIQ-INJOXJOKSA-N
MW627.83 g/mol
LogP6.26
Rot. Bonds8

About N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide

N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide (PubChem CID 142055924) has the molecular formula C36H42FN5O2S and a molecular weight of 627.83 g/mol. Its IUPAC name is N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide
PubChem CID142055924
Molecular FormulaC36H42FN5O2S
Molecular Weight627.83 g/mol
Exact Mass627.30
IUPAC NameN-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide
SMILESCc1ccc2c(c1)C[C@H](CN(C)C)CN2C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(Sc2ccc(F)cc2)CC1
InChIInChI=1S/C36H42FN5O2S/c1-24-8-13-34-26(18-24)19-25(22-40(2)3)23-42(34)35(43)33(20-27-21-38-32-7-5-4-6-31(27)32)39-36(44)41-16-14-30(15-17-41)45-29-11-9-28(37)10-12-29/h4-13,18,21,25,30,33,38H,14-17,19-20,22-23H2,1-3H3,(H,39,44)/t25-,33-/m1/s1
InChIKeyVJAQYTOVPNJIIQ-INJOXJOKSA-N
XLogP6.26
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.83
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide with MolForge

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Related Compounds

Relamorelin
CID 44251769
Iqm-97,423
CID 11757476
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-(thian-4-ylamino)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
CID 11193639
N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(1-oxo-1,4-thiazinan-4-yl)acetamide
CID 11400251
N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-[4-(1-oxo-1,4-thiazinan-4-yl)piperidin-1-yl]acetamide
CID 11491634
N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylsulfanylspiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 44312285
tert-butyl N-[(2S)-1-[[(4aS,5R)-2-benzyl-1,3-bis(sulfanylidene)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11082524
tert-butyl N-[(2S)-1-[[(4aS,5R)-2-benzyl-1-oxo-3-sulfanylidene-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11103804
tert-butyl N-[(2S)-1-[[(4aR,5S)-2-benzyl-1-oxo-3-sulfanylidene-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11114520
tert-butyl N-[(2S)-1-[[(4aR,5S)-2-benzyl-1,3-bis(sulfanylidene)-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 11114607
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[6-[2-(methylcarbamoylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 15885830
H-Nal-cyclo[DCys-Pal-DTrp-Lys-Val-Cys]-Fpa-NH2
CID 44298169

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide?
The IUPAC name of N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide (CID 142055924) is N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide is Cc1ccc2c(c1)C[C@H](CN(C)C)CN2C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC(Sc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide?
The InChIKey is VJAQYTOVPNJIIQ-INJOXJOKSA-N. The full InChI is InChI=1S/C36H42FN5O2S/c1-24-8-13-34-26(18-24)19-25(22-40(2)3)23-42(34)35(43)33(20-27-21-38-32-7-5-4-6-31(27)32)39-36(44)41-16-14-30(15-17-41)45-29-11-9-28(37)10-12-29/h4-13,18,21,25,30,33,38H,14-17,19-20,22-23H2,1-3H3,(H,39,44)/t25-,33-/m1/s1.
What are the key properties of N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide?
N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide has a molecular weight of 627.83 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide is sourced from PubChem (CID 142055924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).