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

C19H25N5O4 — CID 88878631

IUPACN-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N1CCCCO1
InChIInChI=1S/C19H25N5O4/c25-17-15(16(18(17)26)23-14-6-10-20-11-7-14)21-8-2-1-3-9-22-19(27)24-12-4-5-13-28-24/h6-7,10-11,21H,1-5,8-9,12-13H2,(H,20,23)(H,22,27)
InChIKeyAKNJFOIRCZJQCW-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.74
Rot. Bonds9

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

N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide (PubChem CID 88878631) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide
PubChem CID88878631
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC NameN-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide
SMILESO=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N1CCCCO1
InChIInChI=1S/C19H25N5O4/c25-17-15(16(18(17)26)23-14-6-10-20-11-7-14)21-8-2-1-3-9-22-19(27)24-12-4-5-13-28-24/h6-7,10-11,21H,1-5,8-9,12-13H2,(H,20,23)(H,22,27)
InChIKeyAKNJFOIRCZJQCW-UHFFFAOYSA-N
XLogP1.74
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide?
The IUPAC name of N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide (CID 88878631) is N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide.
What is the SMILES notation for N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide?
The canonical SMILES for N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide is O=C(NCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N1CCCCO1.
What is the InChIKey of N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide?
The InChIKey is AKNJFOIRCZJQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c25-17-15(16(18(17)26)23-14-6-10-20-11-7-14)21-8-2-1-3-9-22-19(27)24-12-4-5-13-28-24/h6-7,10-11,21H,1-5,8-9,12-13H2,(H,20,23)(H,22,27).
What are the key properties of N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide?
N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl]oxazinane-2-carboxamide is sourced from PubChem (CID 88878631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).