3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide

C25H25N3O2 — CID 170725223

IUPAC3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESNCC12CC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)(C1)C2
InChIInChI=1S/C25H25N3O2/c26-17-24-14-25(15-24,16-24)23(30)27-12-11-22(29)28-13-20-7-2-1-5-18(20)9-10-19-6-3-4-8-21(19)28/h1-8H,11-17,26H2,(H,27,30)
InChIKeyDTRHSSDDFKTQFV-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.57
Rot. Bonds5

About 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide

3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 170725223) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID170725223
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESNCC12CC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)(C1)C2
InChIInChI=1S/C25H25N3O2/c26-17-24-14-25(15-24,16-24)23(30)27-12-11-22(29)28-13-20-7-2-1-5-18(20)9-10-19-6-3-4-8-21(19)28/h1-8H,11-17,26H2,(H,27,30)
InChIKeyDTRHSSDDFKTQFV-UHFFFAOYSA-N
XLogP2.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 170725223) is 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide is NCC12CC(C(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)(C1)C2.
What is the InChIKey of 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is DTRHSSDDFKTQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c26-17-24-14-25(15-24,16-24)23(30)27-12-11-22(29)28-13-20-7-2-1-5-18(20)9-10-19-6-3-4-8-21(19)28/h1-8H,11-17,26H2,(H,27,30).
What are the key properties of 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 170725223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).