tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate

C29H26ClN5O6 — CID 118106300

IUPACtert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1-c1cc2n(c(=O)c1)C(c1cc(-c3ccc([N+](=O)[O-])cc3)c(=O)[nH]n1)CC2
InChIInChI=1S/C29H26ClN5O6/c1-29(2,3)41-28(38)31-23-10-6-18(30)14-21(23)17-12-20-9-11-25(34(20)26(36)13-17)24-15-22(27(37)33-32-24)16-4-7-19(8-5-16)35(39)40/h4-8,10,12-15,25H,9,11H2,1-3H3,(H,31,38)(H,33,37)
InChIKeyLKMDNKZYMZRMMR-UHFFFAOYSA-N
MW576.01 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate

tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate (PubChem CID 118106300) has the molecular formula C29H26ClN5O6 and a molecular weight of 576.01 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate
PubChem CID118106300
Molecular FormulaC29H26ClN5O6
Molecular Weight576.01 g/mol
Exact Mass575.16
IUPAC Nametert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1-c1cc2n(c(=O)c1)C(c1cc(-c3ccc([N+](=O)[O-])cc3)c(=O)[nH]n1)CC2
InChIInChI=1S/C29H26ClN5O6/c1-29(2,3)41-28(38)31-23-10-6-18(30)14-21(23)17-12-20-9-11-25(34(20)26(36)13-17)24-15-22(27(37)33-32-24)16-4-7-19(8-5-16)35(39)40/h4-8,10,12-15,25H,9,11H2,1-3H3,(H,31,38)(H,33,37)
InChIKeyLKMDNKZYMZRMMR-UHFFFAOYSA-N
XLogP5.71
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.01
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate
CID 118105967
tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate
CID 118106026
tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]ethyl]carbamate
CID 66698713
tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118106024
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tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
CID 163942519
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125451132
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate (CID 118106300) is tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)cc1-c1cc2n(c(=O)c1)C(c1cc(-c3ccc([N+](=O)[O-])cc3)c(=O)[nH]n1)CC2.
What is the InChIKey of tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate?
The InChIKey is LKMDNKZYMZRMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O6/c1-29(2,3)41-28(38)31-23-10-6-18(30)14-21(23)17-12-20-9-11-25(34(20)26(36)13-17)24-15-22(27(37)33-32-24)16-4-7-19(8-5-16)35(39)40/h4-8,10,12-15,25H,9,11H2,1-3H3,(H,31,38)(H,33,37).
What are the key properties of tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate?
tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate has a molecular weight of 576.01 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate is sourced from PubChem (CID 118106300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).