N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide

C22H30N4O4 — CID 44555840

IUPACN-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide
SMILESO=C(CCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1
InChIInChI=1S/C22H30N4O4/c27-18(26-30-17-8-4-1-2-5-9-17)10-6-3-7-13-24-19-20(22(29)21(19)28)25-16-11-14-23-15-12-16/h11-12,14-15,17,24H,1-10,13H2,(H,23,25)(H,26,27)
InChIKeyJCOXMAZWWOAIRM-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.16
Rot. Bonds11

About N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide

N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide (PubChem CID 44555840) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide.

Molecular Properties

Compound NameN-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide
PubChem CID44555840
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide
SMILESO=C(CCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1
InChIInChI=1S/C22H30N4O4/c27-18(26-30-17-8-4-1-2-5-9-17)10-6-3-7-13-24-19-20(22(29)21(19)28)25-16-11-14-23-15-12-16/h11-12,14-15,17,24H,1-10,13H2,(H,23,25)(H,26,27)
InChIKeyJCOXMAZWWOAIRM-UHFFFAOYSA-N
XLogP3.16
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 44137757
CID 44137757
CID 44537954
CID 44537954
CID 44555600
CID 44555600
CID 44555655
CID 44555655
CID 44555719
CID 44555719
CID 44555721
CID 44555721
CID 44555722
CID 44555722
CID 44555839
CID 44555839
CID 44555841
CID 44555841
CID 88876292
CID 88876292
CID 88878631
CID 88878631
CID 89003817
CID 89003817

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide?
The IUPAC name of N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide (CID 44555840) is N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide.
What is the SMILES notation for N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide?
The canonical SMILES for N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide is O=C(CCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1.
What is the InChIKey of N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide?
The InChIKey is JCOXMAZWWOAIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c27-18(26-30-17-8-4-1-2-5-9-17)10-6-3-7-13-24-19-20(22(29)21(19)28)25-16-11-14-23-15-12-16/h11-12,14-15,17,24H,1-10,13H2,(H,23,25)(H,26,27).
What are the key properties of N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide?
N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide has a molecular weight of 414.51 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyloxy-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexanamide is sourced from PubChem (CID 44555840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).