5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide

C23H30N6O4 — CID 123154000

IUPAC5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide
SMILESCOC1=CC(NC(=O)Nc2ccc(C(=O)NC3=CN(C)CC=C3N3CCNCC3)o2)CC=C1
InChIInChI=1S/C23H30N6O4/c1-28-11-8-19(29-12-9-24-10-13-29)18(15-28)26-22(30)20-6-7-21(33-20)27-23(31)25-16-4-3-5-17(14-16)32-2/h3,5-8,14-16,24H,4,9-13H2,1-2H3,(H,26,30)(H2,25,27,31)
InChIKeyGYRPEGXEPRXFND-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.57
Rot. Bonds6

About 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide

5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide (PubChem CID 123154000) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide
PubChem CID123154000
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide
SMILESCOC1=CC(NC(=O)Nc2ccc(C(=O)NC3=CN(C)CC=C3N3CCNCC3)o2)CC=C1
InChIInChI=1S/C23H30N6O4/c1-28-11-8-19(29-12-9-24-10-13-29)18(15-28)26-22(30)20-6-7-21(33-20)27-23(31)25-16-4-3-5-17(14-16)32-2/h3,5-8,14-16,24H,4,9-13H2,1-2H3,(H,26,30)(H2,25,27,31)
InChIKeyGYRPEGXEPRXFND-UHFFFAOYSA-N
XLogP1.57
TPSA111.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide?
The IUPAC name of 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide (CID 123154000) is 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide is COC1=CC(NC(=O)Nc2ccc(C(=O)NC3=CN(C)CC=C3N3CCNCC3)o2)CC=C1.
What is the InChIKey of 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide?
The InChIKey is GYRPEGXEPRXFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-28-11-8-19(29-12-9-24-10-13-29)18(15-28)26-22(30)20-6-7-21(33-20)27-23(31)25-16-4-3-5-17(14-16)32-2/h3,5-8,14-16,24H,4,9-13H2,1-2H3,(H,26,30)(H2,25,27,31).
What are the key properties of 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide?
5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxycyclohexa-2,4-dien-1-yl)carbamoylamino]-N-(1-methyl-4-piperazin-1-yl-2H-pyridin-5-yl)furan-2-carboxamide is sourced from PubChem (CID 123154000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).