tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate

C32H37N5O4 — CID 171792171

IUPACtert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate
SMILESCc1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cc(C(=O)N(C)C)c[nH]2)nc2ccccc12
InChIInChI=1S/C32H37N5O4/c1-19-12-13-21(17-34-31(40)41-32(3,4)5)14-24(19)29(38)35-20(2)25-16-28(36-26-11-9-8-10-23(25)26)27-15-22(18-33-27)30(39)37(6)7/h8-16,18,20,33H,17H2,1-7H3,(H,34,40)(H,35,38)/t20-/m1/s1
InChIKeyNYVPQHXTBCDGTN-HXUWFJFHSA-N
MW555.68 g/mol
LogP5.76
Rot. Bonds7

About tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate

tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate (PubChem CID 171792171) has the molecular formula C32H37N5O4 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate
PubChem CID171792171
Molecular FormulaC32H37N5O4
Molecular Weight555.68 g/mol
Exact Mass555.28
IUPAC Nametert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate
SMILESCc1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cc(C(=O)N(C)C)c[nH]2)nc2ccccc12
InChIInChI=1S/C32H37N5O4/c1-19-12-13-21(17-34-31(40)41-32(3,4)5)14-24(19)29(38)35-20(2)25-16-28(36-26-11-9-8-10-23(25)26)27-15-22(18-33-27)30(39)37(6)7/h8-16,18,20,33H,17H2,1-7H3,(H,34,40)(H,35,38)/t20-/m1/s1
InChIKeyNYVPQHXTBCDGTN-HXUWFJFHSA-N
XLogP5.76
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-methyl-4-[4-[(1R)-1-[[2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]quinolin-2-yl]pyrrole-2-carboxylate
CID 171792090
5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[2-(2-oxo-1H-pyridin-4-yl)quinolin-4-yl]ethyl]benzamide
CID 172514516
N-[(1R)-1-(2-chloroquinolin-4-yl)ethyl]-2-methylbenzamide
CID 171792284
5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinolin-4-yl]ethyl]-2-methylbenzamide
CID 172514543
5-[4-[1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]naphthalen-2-yl]-1H-pyrrole-3-carboxylic acid
CID 171792234
N-[(1R)-1-(2-acetamidoquinolin-4-yl)ethyl]-2-methylbenzamide
CID 171792268
N-[(1R)-1-[2-(1-cyclobutylpyrazol-4-yl)quinolin-4-yl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172514632
tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate
CID 89113221
2-methyl-N-[(1R)-1-[2-(oxetan-3-ylmethoxy)quinolin-4-yl]ethyl]benzamide
CID 171792039
methyl N-[[4-[[(2-methylquinoline-4-carbonyl)amino]methyl]phenyl]methyl]carbamate
CID 18729746
tert-butyl N-[[2-chloro-6-[(4-chloro-3-methylphenyl)methylcarbamoyl]-4-pyridinyl]methyl]carbamate
CID 153453641
5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 163231513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate (CID 171792171) is tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate is Cc1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cc(C(=O)N(C)C)c[nH]2)nc2ccccc12.
What is the InChIKey of tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate?
The InChIKey is NYVPQHXTBCDGTN-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H37N5O4/c1-19-12-13-21(17-34-31(40)41-32(3,4)5)14-24(19)29(38)35-20(2)25-16-28(36-26-11-9-8-10-23(25)26)27-15-22(18-33-27)30(39)37(6)7/h8-16,18,20,33H,17H2,1-7H3,(H,34,40)(H,35,38)/t20-/m1/s1.
What are the key properties of tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate?
tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate has a molecular weight of 555.68 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[(1R)-1-[2-[4-(dimethylcarbamoyl)-1H-pyrrol-2-yl]quinolin-4-yl]ethyl]carbamoyl]-4-methylphenyl]methyl]carbamate is sourced from PubChem (CID 171792171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).