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

C25H35N3O3 — CID 58433066

IUPACtert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate
SMILESCCCC1=CN=C(C2CCc3ccccc3N2C(=O)C(CC)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H35N3O3/c1-6-10-17-15-20(26-16-17)22-14-13-18-11-8-9-12-21(18)28(22)23(29)19(7-2)27-24(30)31-25(3,4)5/h8-9,11-12,16,19,22H,6-7,10,13-15H2,1-5H3,(H,27,30)
InChIKeyKSFYCTGBZPOTBL-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.17
Rot. Bonds6

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

tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate (PubChem CID 58433066) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate
PubChem CID58433066
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nametert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate
SMILESCCCC1=CN=C(C2CCc3ccccc3N2C(=O)C(CC)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H35N3O3/c1-6-10-17-15-20(26-16-17)22-14-13-18-11-8-9-12-21(18)28(22)23(29)19(7-2)27-24(30)31-25(3,4)5/h8-9,11-12,16,19,22H,6-7,10,13-15H2,1-5H3,(H,27,30)
InChIKeyKSFYCTGBZPOTBL-UHFFFAOYSA-N
XLogP5.17
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Boc-3-amino-1,2,3,4-tetrahydroquinoline
CID 4460996
N-[[1-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-2-yl]methyl]propanamide
CID 122188350
tert-butyl (R)-1-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-ylamino)-1-oxopropan-2-ylcarbamate
CID 44442615
tert-butyl ((S)-3-methyl-1-oxo-1-(4-(((S)-1-oxo-1-(p-tolylamino)propan-2-yl)carbamoyl)piperidin-1-yl)butan-2-yl)carbamate
CID 16400197
tert-butyl ((S)-1-(4-(((S)-1-((4-ethylphenyl)amino)-1-oxopropan-2-yl)carbamoyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate
CID 16400994
US10150767, Example 5
CID 137796669
2-Aminomethyl-1-N-Boc-1,2,3,4-tetrahydroquinoline
CID 2756486
Tert-butyl 3-amino-1,2,3,4-tetrahydroquinoline-1-carboxylate
CID 4462292
tert-butyl N-[(1,2,3,4-tetrahydroquinolin-2-yl)methyl]carbamate
CID 16785660
tert-butyl N-[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 45270640
tert-butyl 7-[[2-oxo-2-(propylamino)ethyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 56787307
tert-butyl N-[4-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]butyl]carbamate
CID 137633049

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate (CID 58433066) is tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate is CCCC1=CN=C(C2CCc3ccccc3N2C(=O)C(CC)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate?
The InChIKey is KSFYCTGBZPOTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-6-10-17-15-20(26-16-17)22-14-13-18-11-8-9-12-21(18)28(22)23(29)19(7-2)27-24(30)31-25(3,4)5/h8-9,11-12,16,19,22H,6-7,10,13-15H2,1-5H3,(H,27,30).
What are the key properties of tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate has a molecular weight of 425.57 g/mol, XLogP of 5.17, 6 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-propyl-3H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58433066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).