N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide

C20H25N5O2 — CID 56608573

IUPACN-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide
SMILESCC#CCCn1[nH]cc2c(NC(=O)CCC)c3c(=O)n(CCC)cc3nc21
InChIInChI=1S/C20H25N5O2/c1-4-7-8-11-25-19-14(12-21-25)18(23-16(26)9-5-2)17-15(22-19)13-24(10-6-3)20(17)27/h12-13,21H,5-6,8-11H2,1-3H3,(H,23,26)
InChIKeyJCFLGNKVHLDHSK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.24
Rot. Bonds7

About N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide

N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide (PubChem CID 56608573) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide.

Molecular Properties

Compound NameN-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide
PubChem CID56608573
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide
SMILESCC#CCCn1[nH]cc2c(NC(=O)CCC)c3c(=O)n(CCC)cc3nc21
InChIInChI=1S/C20H25N5O2/c1-4-7-8-11-25-19-14(12-21-25)18(23-16(26)9-5-2)17-15(22-19)13-24(10-6-3)20(17)27/h12-13,21H,5-6,8-11H2,1-3H3,(H,23,26)
InChIKeyJCFLGNKVHLDHSK-UHFFFAOYSA-N
XLogP3.24
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide?
The IUPAC name of N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide (CID 56608573) is N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide.
What is the SMILES notation for N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide?
The canonical SMILES for N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide is CC#CCCn1[nH]cc2c(NC(=O)CCC)c3c(=O)n(CCC)cc3nc21.
What is the InChIKey of N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide?
The InChIKey is JCFLGNKVHLDHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-4-7-8-11-25-19-14(12-21-25)18(23-16(26)9-5-2)17-15(22-19)13-24(10-6-3)20(17)27/h12-13,21H,5-6,8-11H2,1-3H3,(H,23,26).
What are the key properties of N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide?
N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide has a molecular weight of 367.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-oxo-4-pent-3-ynyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide is sourced from PubChem (CID 56608573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).