5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate

C21H29N5O6 — CID 44555720

IUPAC5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate
SMILESO=C(NOCCN1CCOCC1)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C21H29N5O6/c27-19-17(18(20(19)28)24-16-4-7-22-8-5-16)23-6-2-1-3-12-31-21(29)25-32-15-11-26-9-13-30-14-10-26/h4-5,7-8,23H,1-3,6,9-15H2,(H,22,24)(H,25,29)
InChIKeyFRCKZYDRWWEBEC-UHFFFAOYSA-N
MW447.49 g/mol
LogP0.99
Rot. Bonds13

About 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate

5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate (PubChem CID 44555720) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate.

Molecular Properties

Compound Name5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate
PubChem CID44555720
Molecular FormulaC21H29N5O6
Molecular Weight447.49 g/mol
Exact Mass447.21
IUPAC Name5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate
SMILESO=C(NOCCN1CCOCC1)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C21H29N5O6/c27-19-17(18(20(19)28)24-16-4-7-22-8-5-16)23-6-2-1-3-12-31-21(29)25-32-15-11-26-9-13-30-14-10-26/h4-5,7-8,23H,1-3,6,9-15H2,(H,22,24)(H,25,29)
InChIKeyFRCKZYDRWWEBEC-UHFFFAOYSA-N
XLogP0.99
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 53371133
CID 53371133
CID 25205594
CID 25205594
CID 44537954
CID 44537954
CID 44555597
CID 44555597
CID 44555599
CID 44555599
CID 44555655
CID 44555655
CID 44555656
CID 44555656
CID 44555657
CID 44555657
CID 44555718
CID 44555718
CID 44555719
CID 44555719
CID 44555721
CID 44555721
CID 44555722
CID 44555722

Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate?
The IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate (CID 44555720) is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate.
What is the SMILES notation for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate?
The canonical SMILES for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate is O=C(NOCCN1CCOCC1)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O.
What is the InChIKey of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate?
The InChIKey is FRCKZYDRWWEBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6/c27-19-17(18(20(19)28)24-16-4-7-22-8-5-16)23-6-2-1-3-12-31-21(29)25-32-15-11-26-9-13-30-14-10-26/h4-5,7-8,23H,1-3,6,9-15H2,(H,22,24)(H,25,29).
What are the key properties of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate?
5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate has a molecular weight of 447.49 g/mol, XLogP of 0.99, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-(2-morpholin-4-ylethoxy)carbamate is sourced from PubChem (CID 44555720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).