tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate

C18H17ClN4O5 — CID 169330074

IUPACtert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1Cl
InChIInChI=1S/C18H17ClN4O5/c1-18(2,3)28-17(27)21-11-5-4-8(6-10(11)19)23-12(24)7-9-13(14(23)20)16(26)22-15(9)25/h4-7H,20H2,1-3H3,(H,21,27)(H,22,25,26)
InChIKeyXFGVBUAAPSNSCU-UHFFFAOYSA-N
MW404.81 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate

tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate (PubChem CID 169330074) has the molecular formula C18H17ClN4O5 and a molecular weight of 404.81 g/mol. Its IUPAC name is tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate
PubChem CID169330074
Molecular FormulaC18H17ClN4O5
Molecular Weight404.81 g/mol
Exact Mass404.09
IUPAC Nametert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1Cl
InChIInChI=1S/C18H17ClN4O5/c1-18(2,3)28-17(27)21-11-5-4-8(6-10(11)19)23-12(24)7-9-13(14(23)20)16(26)22-15(9)25/h4-7H,20H2,1-3H3,(H,21,27)(H,22,25,26)
InChIKeyXFGVBUAAPSNSCU-UHFFFAOYSA-N
XLogP2.30
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 169329586
tert-butyl N-[[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylphenyl]methyl]carbamate
CID 169330920
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
CID 169328793
4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813
4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328079
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
tert-butyl N-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169328566
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
4-amino-5-(3-bromo-5-chloro-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328241
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzenesulfonamide
CID 169329629

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate (CID 169330074) is tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1Cl.
What is the InChIKey of tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate?
The InChIKey is XFGVBUAAPSNSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5/c1-18(2,3)28-17(27)21-11-5-4-8(6-10(11)19)23-12(24)7-9-13(14(23)20)16(26)22-15(9)25/h4-7H,20H2,1-3H3,(H,21,27)(H,22,25,26).
What are the key properties of tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate?
tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate has a molecular weight of 404.81 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-chlorophenyl]carbamate is sourced from PubChem (CID 169330074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).