tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate

C27H31N3O3 — CID 58433065

IUPACtert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CCC1C1=NC=C(c2ccccc2)C1
InChIInChI=1S/C27H31N3O3/c1-18(29-26(32)33-27(2,3)4)25(31)30-23-13-9-8-12-20(23)14-15-24(30)22-16-21(17-28-22)19-10-6-5-7-11-19/h5-13,17-18,24H,14-16H2,1-4H3,(H,29,32)
InChIKeyZQTGCOUIWGJJFA-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate (PubChem CID 58433065) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate
PubChem CID58433065
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Nametert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CCC1C1=NC=C(c2ccccc2)C1
InChIInChI=1S/C27H31N3O3/c1-18(29-26(32)33-27(2,3)4)25(31)30-23-13-9-8-12-20(23)14-15-24(30)22-16-21(17-28-22)19-10-6-5-7-11-19/h5-13,17-18,24H,14-16H2,1-4H3,(H,29,32)
InChIKeyZQTGCOUIWGJJFA-UHFFFAOYSA-N
XLogP5.13
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)propanamide
CID 137637884
N-[(1-benzyl-3,4-dihydro-2H-quinolin-2-yl)methyl]propanamide
CID 122188235
N-[(1-benzyl-3,4-dihydro-2H-quinolin-2-yl)methyl]acetamide
CID 122188236
N-[[(2R)-1-benzyl-3,4-dihydro-2H-quinolin-2-yl]methyl]acetamide
CID 122188237
N-[(1-phenyl-3,4-dihydro-2H-quinolin-2-yl)methyl]propanamide
CID 122188351
Boc-3-amino-1,2,3,4-tetrahydroquinoline
CID 4460996
2-(benzhydrylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 15945236
N-(sec-butyl)-2-(2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-1-yl)acetamide
CID 15992383
N-[[(2S)-1-benzyl-3,4-dihydro-2H-quinolin-2-yl]methyl]acetamide
CID 122188238
N-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]acetamide
CID 122188348
N-[[1-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide
CID 122188350
N-(1-benzyl-3,4-dihydro-2H-quinolin-3-yl)propanamide
CID 137656978

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate (CID 58433065) is tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CCC1C1=NC=C(c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate?
The InChIKey is ZQTGCOUIWGJJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18(29-26(32)33-27(2,3)4)25(31)30-23-13-9-8-12-20(23)14-15-24(30)22-16-21(17-28-22)19-10-6-5-7-11-19/h5-13,17-18,24H,14-16H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[2-(4-phenyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 58433065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).