N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide

C23H32N4O4 — CID 44555841

IUPACN-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide
SMILESO=C(CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1
InChIInChI=1S/C23H32N4O4/c28-19(27-31-18-9-5-1-2-6-10-18)11-7-3-4-8-14-25-20-21(23(30)22(20)29)26-17-12-15-24-16-13-17/h12-13,15-16,18,25H,1-11,14H2,(H,24,26)(H,27,28)
InChIKeyWDHZWABYKWXGSK-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.55
Rot. Bonds12

About N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide

N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide (PubChem CID 44555841) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide.

Molecular Properties

Compound NameN-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide
PubChem CID44555841
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC NameN-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide
SMILESO=C(CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1
InChIInChI=1S/C23H32N4O4/c28-19(27-31-18-9-5-1-2-6-10-18)11-7-3-4-8-14-25-20-21(23(30)22(20)29)26-17-12-15-24-16-13-17/h12-13,15-16,18,25H,1-11,14H2,(H,24,26)(H,27,28)
InChIKeyWDHZWABYKWXGSK-UHFFFAOYSA-N
XLogP3.55
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide?
The IUPAC name of N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide (CID 44555841) is N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide.
What is the SMILES notation for N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide?
The canonical SMILES for N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide is O=C(CCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1.
What is the InChIKey of N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide?
The InChIKey is WDHZWABYKWXGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c28-19(27-31-18-9-5-1-2-6-10-18)11-7-3-4-8-14-25-20-21(23(30)22(20)29)26-17-12-15-24-16-13-17/h12-13,15-16,18,25H,1-11,14H2,(H,24,26)(H,27,28).
What are the key properties of N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide?
N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide has a molecular weight of 428.53 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyloxy-7-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]heptanamide is sourced from PubChem (CID 44555841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).