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

C27H40N6O5 — CID 44555597

IUPAC1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N(OCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C27H40N6O5/c34-25-23(24(26(25)35)31-21-9-13-28-14-10-21)29-11-5-2-6-12-30-27(36)33(22-7-3-1-4-8-22)38-20-17-32-15-18-37-19-16-32/h9-10,13-14,22,29H,1-8,11-12,15-20H2,(H,28,31)(H,30,36)
InChIKeyTZZXSMUTCLPROC-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.61
Rot. Bonds14

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

1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea (PubChem CID 44555597) has the molecular formula C27H40N6O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea
PubChem CID44555597
Molecular FormulaC27H40N6O5
Molecular Weight528.65 g/mol
Exact Mass528.31
IUPAC Name1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N(OCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C27H40N6O5/c34-25-23(24(26(25)35)31-21-9-13-28-14-10-21)29-11-5-2-6-12-30-27(36)33(22-7-3-1-4-8-22)38-20-17-32-15-18-37-19-16-32/h9-10,13-14,22,29H,1-8,11-12,15-20H2,(H,28,31)(H,30,36)
InChIKeyTZZXSMUTCLPROC-UHFFFAOYSA-N
XLogP2.61
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea?
The IUPAC name of 1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea (CID 44555597) is 1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea.
What is the SMILES notation for 1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea?
The canonical SMILES for 1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea is O=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N(OCCN1CCOCC1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea?
The InChIKey is TZZXSMUTCLPROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5/c34-25-23(24(26(25)35)31-21-9-13-28-14-10-21)29-11-5-2-6-12-30-27(36)33(22-7-3-1-4-8-22)38-20-17-32-15-18-37-19-16-32/h9-10,13-14,22,29H,1-8,11-12,15-20H2,(H,28,31)(H,30,36).
What are the key properties of 1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea?
1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea has a molecular weight of 528.65 g/mol, XLogP of 2.61, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]-1-(2-morpholin-4-ylethoxy)urea is sourced from PubChem (CID 44555597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).