tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate

C22H21N3O3 — CID 68939473

IUPACtert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc3[nH]c(=O)c4[nH]ccc4c3c2)cc1
InChIInChI=1S/C22H21N3O3/c1-22(2,3)28-21(27)24-15-7-4-13(5-8-15)14-6-9-18-17(12-14)16-10-11-23-19(16)20(26)25-18/h4-12,23H,1-3H3,(H,24,27)(H,25,26)
InChIKeyDRLTXRXCTURCCL-UHFFFAOYSA-N
MW375.43 g/mol
LogP5.02
Rot. Bonds2

About tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate

tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate (PubChem CID 68939473) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate
PubChem CID68939473
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nametert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc3[nH]c(=O)c4[nH]ccc4c3c2)cc1
InChIInChI=1S/C22H21N3O3/c1-22(2,3)28-21(27)24-15-7-4-13(5-8-15)14-6-9-18-17(12-14)16-10-11-23-19(16)20(26)25-18/h4-12,23H,1-3H3,(H,24,27)(H,25,26)
InChIKeyDRLTXRXCTURCCL-UHFFFAOYSA-N
XLogP5.02
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate (CID 68939473) is tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc3[nH]c(=O)c4[nH]ccc4c3c2)cc1.
What is the InChIKey of tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate?
The InChIKey is DRLTXRXCTURCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-22(2,3)28-21(27)24-15-7-4-13(5-8-15)14-6-9-18-17(12-14)16-10-11-23-19(16)20(26)25-18/h4-12,23H,1-3H3,(H,24,27)(H,25,26).
What are the key properties of tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate?
tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 5.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-8-yl)phenyl]carbamate is sourced from PubChem (CID 68939473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).