benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C25H26N4O3 — CID 163953018

IUPACbenzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=C(C(=O)CC)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)CC1
InChIInChI=1S/C25H26N4O3/c1-3-23(30)17(2)29-11-9-19(10-12-29)22-15-27-24-21(22)13-20(14-26-24)28-25(31)32-16-18-7-5-4-6-8-18/h4-9,13-15H,2-3,10-12,16H2,1H3,(H,26,27)(H,28,31)
InChIKeySAYUXOQOEHLBCD-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.89
Rot. Bonds7

About benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 163953018) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID163953018
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Namebenzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESC=C(C(=O)CC)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)CC1
InChIInChI=1S/C25H26N4O3/c1-3-23(30)17(2)29-11-9-19(10-12-29)22-15-27-24-21(22)13-20(14-26-24)28-25(31)32-16-18-7-5-4-6-8-18/h4-9,13-15H,2-3,10-12,16H2,1H3,(H,26,27)(H,28,31)
InChIKeySAYUXOQOEHLBCD-UHFFFAOYSA-N
XLogP4.89
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate with MolForge

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Related Compounds

[5-[5-(phenylmethoxycarbonylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,4-dihydro-2H-pyridin-1-yl] 2,2-dimethylpropanoate
CID 174778767
benzyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44633230
(3-fluorophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 141415791
(3-cyanophenyl)methyl N-[3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 161144076
benzyl N-[3-(1-prop-2-enoylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 134445682
4-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 141415793
methyl N-(3-fluorophenyl)-N-[3-[1-(2-oxobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 122553728
4-[5-(3-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122602840
tert-butyl 4-[5-[2-[(3-cyanophenyl)methoxy]-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162202100
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 24676138
benzyl N-[3-(3-hydroxyazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate;tert-butyl formate
CID 174778758
1-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55888396

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 163953018) is benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is C=C(C(=O)CC)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4ccccc4)cc23)CC1.
What is the InChIKey of benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is SAYUXOQOEHLBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-3-23(30)17(2)29-11-9-19(10-12-29)22-15-27-24-21(22)13-20(14-26-24)28-25(31)32-16-18-7-5-4-6-8-18/h4-9,13-15H,2-3,10-12,16H2,1H3,(H,26,27)(H,28,31).
What are the key properties of benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 430.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[1-(3-oxopent-1-en-2-yl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 163953018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).