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

C22H31N5O4 — CID 44555600

IUPAC1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1
InChIInChI=1S/C22H31N5O4/c28-20-18(19(21(20)29)26-16-10-14-23-15-11-16)24-12-6-3-7-13-25-22(30)27-31-17-8-4-1-2-5-9-17/h10-11,14-15,17,24H,1-9,12-13H2,(H,23,26)(H2,25,27,30)
InChIKeyJOVUNEXNDNHUFR-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.96
Rot. Bonds11

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

1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea (PubChem CID 44555600) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea.

Molecular Properties

Compound Name1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea
PubChem CID44555600
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1
InChIInChI=1S/C22H31N5O4/c28-20-18(19(21(20)29)26-16-10-14-23-15-11-16)24-12-6-3-7-13-25-22(30)27-31-17-8-4-1-2-5-9-17/h10-11,14-15,17,24H,1-9,12-13H2,(H,23,26)(H2,25,27,30)
InChIKeyJOVUNEXNDNHUFR-UHFFFAOYSA-N
XLogP2.96
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.96
H-Bond Donors ≤ 54
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 1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea?
The IUPAC name of 1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea (CID 44555600) is 1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea.
What is the SMILES notation for 1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea?
The canonical SMILES for 1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea is O=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)NOC1CCCCCC1.
What is the InChIKey of 1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea?
The InChIKey is JOVUNEXNDNHUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c28-20-18(19(21(20)29)26-16-10-14-23-15-11-16)24-12-6-3-7-13-25-22(30)27-31-17-8-4-1-2-5-9-17/h10-11,14-15,17,24H,1-9,12-13H2,(H,23,26)(H2,25,27,30).
What are the key properties of 1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea?
1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea has a molecular weight of 429.52 g/mol, XLogP of 2.96, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyloxy-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]urea is sourced from PubChem (CID 44555600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).