(3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C24H21N5O4 — CID 86300635

IUPAC(3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(=O)C(=O)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4cccc(C#N)c4)cc23)CC1
InChIInChI=1S/C24H21N5O4/c1-15(30)23(31)29-7-5-18(6-8-29)21-13-27-22-20(21)10-19(12-26-22)28-24(32)33-14-17-4-2-3-16(9-17)11-25/h2-5,9-10,12-13H,6-8,14H2,1H3,(H,26,27)(H,28,32)
InChIKeyVCOUWVLYWBJKHS-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.39
Rot. Bonds5

About (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

(3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 86300635) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID86300635
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name(3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCC(=O)C(=O)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4cccc(C#N)c4)cc23)CC1
InChIInChI=1S/C24H21N5O4/c1-15(30)23(31)29-7-5-18(6-8-29)21-13-27-22-20(21)10-19(12-26-22)28-24(32)33-14-17-4-2-3-16(9-17)11-25/h2-5,9-10,12-13H,6-8,14H2,1H3,(H,26,27)(H,28,32)
InChIKeyVCOUWVLYWBJKHS-UHFFFAOYSA-N
XLogP3.39
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 86300635) is (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CC(=O)C(=O)N1CC=C(c2c[nH]c3ncc(NC(=O)OCc4cccc(C#N)c4)cc23)CC1.
What is the InChIKey of (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is VCOUWVLYWBJKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-15(30)23(31)29-7-5-18(6-8-29)21-13-27-22-20(21)10-19(12-26-22)28-24(32)33-14-17-4-2-3-16(9-17)11-25/h2-5,9-10,12-13H,6-8,14H2,1H3,(H,26,27)(H,28,32).
What are the key properties of (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
(3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 443.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl N-[3-[1-(2-oxopropanoyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 86300635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).