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

C20H29N5O2 — CID 56608421

IUPACN-(10-oxo-4-pentyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide
SMILESCCCCCn1[nH]cc2c(NC(=O)CCC)c3c(=O)n(CCC)cc3nc21
InChIInChI=1S/C20H29N5O2/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,4-11H2,1-3H3,(H,23,26)
InChIKeyQBCOWLKMQDCTIG-UHFFFAOYSA-N
MW371.49 g/mol
LogP4.02
Rot. Bonds9

About N-(10-oxo-4-pentyl-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-pentyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide (PubChem CID 56608421) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-(10-oxo-4-pentyl-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-pentyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide
PubChem CID56608421
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC NameN-(10-oxo-4-pentyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide
SMILESCCCCCn1[nH]cc2c(NC(=O)CCC)c3c(=O)n(CCC)cc3nc21
InChIInChI=1S/C20H29N5O2/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,4-11H2,1-3H3,(H,23,26)
InChIKeyQBCOWLKMQDCTIG-UHFFFAOYSA-N
XLogP4.02
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(10-oxo-4-pentyl-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-pentyl-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-pentyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide (CID 56608421) is N-(10-oxo-4-pentyl-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-pentyl-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-pentyl-11-propyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-8-yl)butanamide is CCCCCn1[nH]cc2c(NC(=O)CCC)c3c(=O)n(CCC)cc3nc21.
What is the InChIKey of N-(10-oxo-4-pentyl-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 QBCOWLKMQDCTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/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,4-11H2,1-3H3,(H,23,26).
What are the key properties of N-(10-oxo-4-pentyl-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-pentyl-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 371.49 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(10-oxo-4-pentyl-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 56608421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).