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

C22H30N4O5 — CID 44555721

IUPAC5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate
SMILESO=C(NOC1CCCCCC1)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C22H30N4O5/c27-20-18(19(21(20)28)25-16-10-13-23-14-11-16)24-12-6-3-7-15-30-22(29)26-31-17-8-4-1-2-5-9-17/h10-11,13-14,17,24H,1-9,12,15H2,(H,23,25)(H,26,29)
InChIKeyLKGDKTCSJIDJGR-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.38
Rot. Bonds11

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

5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate (PubChem CID 44555721) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate.

Molecular Properties

Compound Name5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate
PubChem CID44555721
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate
SMILESO=C(NOC1CCCCCC1)OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O
InChIInChI=1S/C22H30N4O5/c27-20-18(19(21(20)28)25-16-10-13-23-14-11-16)24-12-6-3-7-15-30-22(29)26-31-17-8-4-1-2-5-9-17/h10-11,13-14,17,24H,1-9,12,15H2,(H,23,25)(H,26,29)
InChIKeyLKGDKTCSJIDJGR-UHFFFAOYSA-N
XLogP3.38
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate?
The IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate (CID 44555721) is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate.
What is the SMILES notation for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate?
The canonical SMILES for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate is O=C(NOC1CCCCCC1)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-cycloheptyloxycarbamate?
The InChIKey is LKGDKTCSJIDJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c27-20-18(19(21(20)28)25-16-10-13-23-14-11-16)24-12-6-3-7-15-30-22(29)26-31-17-8-4-1-2-5-9-17/h10-11,13-14,17,24H,1-9,12,15H2,(H,23,25)(H,26,29).
What are the key properties of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate?
5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cycloheptyloxycarbamate has a molecular weight of 430.51 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 8 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-cycloheptyloxycarbamate is sourced from PubChem (CID 44555721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).