methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate

C14H16N4O3 — CID 154390949

IUPACmethyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate
SMILESCOC(=O)C1NCCN(Cc2cc3cnccc3[nH]2)C1=O
InChIInChI=1S/C14H16N4O3/c1-21-14(20)12-13(19)18(5-4-16-12)8-10-6-9-7-15-3-2-11(9)17-10/h2-3,6-7,12,16-17H,4-5,8H2,1H3
InChIKeyYYHDRNVWOYEIDI-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.04
Rot. Bonds3

About methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate

methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate (PubChem CID 154390949) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate
PubChem CID154390949
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate
SMILESCOC(=O)C1NCCN(Cc2cc3cnccc3[nH]2)C1=O
InChIInChI=1S/C14H16N4O3/c1-21-14(20)12-13(19)18(5-4-16-12)8-10-6-9-7-15-3-2-11(9)17-10/h2-3,6-7,12,16-17H,4-5,8H2,1H3
InChIKeyYYHDRNVWOYEIDI-UHFFFAOYSA-N
XLogP0.04
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 6-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate
CID 141040782
2-(3-methoxycarbonyl-2-oxopiperazin-1-yl)acetic acid
CID 19428208
4-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 67109501
2-[[2-(methoxymethyl)piperazin-1-yl]methyl]-1H-pyrrolo[3,2-c]pyridine
CID 91108546
1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 154868871
4-[2-(5-chloro-4-methoxythiophen-2-yl)ethylsulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 142647111
(3S)-4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(methoxymethyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carbaldehyde
CID 174452098
methyl 4-(isoquinolin-5-ylmethyl)piperazine-2-carboxylate
CID 71096119
4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one
CID 11070206
(E)-3-(4-bromothiophen-2-yl)-1-[4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 139904197
(8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170963281
N-ethyl-6,7,8,9-tetrahydropyrido[4,3-b][1,6]naphthyridine-9-carboxamide
CID 20850225

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate?
The IUPAC name of methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate (CID 154390949) is methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate?
The canonical SMILES for methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate is COC(=O)C1NCCN(Cc2cc3cnccc3[nH]2)C1=O.
What is the InChIKey of methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate?
The InChIKey is YYHDRNVWOYEIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-21-14(20)12-13(19)18(5-4-16-12)8-10-6-9-7-15-3-2-11(9)17-10/h2-3,6-7,12,16-17H,4-5,8H2,1H3.
What are the key properties of methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate?
methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 154390949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).