N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide

C25H28N4O5 — CID 139395859

IUPACN-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CNCC1Nc1cc2c(=O)oc(-c3c(C)c(OC)cc(OC)c3C)cc2cn1
InChIInChI=1S/C25H28N4O5/c1-6-23(30)29-18-12-26-11-17(18)28-22-8-16-15(10-27-22)7-21(34-25(16)31)24-13(2)19(32-4)9-20(33-5)14(24)3/h6-10,17-18,26H,1,11-12H2,2-5H3,(H,27,28)(H,29,30)
InChIKeyZUVRCMILIXXTNO-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.54
Rot. Bonds7

About N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide

N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 139395859) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide
PubChem CID139395859
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC NameN-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CNCC1Nc1cc2c(=O)oc(-c3c(C)c(OC)cc(OC)c3C)cc2cn1
InChIInChI=1S/C25H28N4O5/c1-6-23(30)29-18-12-26-11-17(18)28-22-8-16-15(10-27-22)7-21(34-25(16)31)24-13(2)19(32-4)9-20(33-5)14(24)3/h6-10,17-18,26H,1,11-12H2,2-5H3,(H,27,28)(H,29,30)
InChIKeyZUVRCMILIXXTNO-UHFFFAOYSA-N
XLogP2.54
TPSA114.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide (CID 139395859) is N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CNCC1Nc1cc2c(=O)oc(-c3c(C)c(OC)cc(OC)c3C)cc2cn1.
What is the InChIKey of N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is ZUVRCMILIXXTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-6-23(30)29-18-12-26-11-17(18)28-22-8-16-15(10-27-22)7-21(34-25(16)31)24-13(2)19(32-4)9-20(33-5)14(24)3/h6-10,17-18,26H,1,11-12H2,2-5H3,(H,27,28)(H,29,30).
What are the key properties of N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide?
N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 464.52 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(3,5-dimethoxy-2,6-dimethylphenyl)-1-oxopyrano[4,3-c]pyridin-7-yl]amino]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 139395859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).