N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide

C25H28N4O4 — CID 162668565

IUPACN-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCC1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIInChI=1S/C25H28N4O4/c1-4-23(30)28-21-8-6-5-7-20(21)27-22-10-9-18-19(14-26-25(18)29-22)24(31)15-11-16(32-2)13-17(12-15)33-3/h4,9-14,20-21H,1,5-8H2,2-3H3,(H,28,30)(H2,26,27,29)
InChIKeyRNWADKFDCRHTAR-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.84
Rot. Bonds8

About N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide

N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 162668565) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID162668565
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCC1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIInChI=1S/C25H28N4O4/c1-4-23(30)28-21-8-6-5-7-20(21)27-22-10-9-18-19(14-26-25(18)29-22)24(31)15-11-16(32-2)13-17(12-15)33-3/h4,9-14,20-21H,1,5-8H2,2-3H3,(H,28,30)(H2,26,27,29)
InChIKeyRNWADKFDCRHTAR-UHFFFAOYSA-N
XLogP3.84
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide (CID 162668565) is N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1.
What is the InChIKey of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is RNWADKFDCRHTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-23(30)28-21-8-6-5-7-20(21)27-22-10-9-18-19(14-26-25(18)29-22)24(31)15-11-16(32-2)13-17(12-15)33-3/h4,9-14,20-21H,1,5-8H2,2-3H3,(H,28,30)(H2,26,27,29).
What are the key properties of N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide?
N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 448.52 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,5-dimethoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 162668565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).