[1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate

C20H19N3O5 — CID 155207775

IUPAC[1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate
SMILESCC(CCC(=O)NC=O)N1C(=O)c2cccc3c(C4(OC=O)CC4)ncc1c23
InChIInChI=1S/C20H19N3O5/c1-12(5-6-16(26)22-10-24)23-15-9-21-18(20(7-8-20)28-11-25)13-3-2-4-14(17(13)15)19(23)27/h2-4,9-12H,5-8H2,1H3,(H,22,24,26)
InChIKeyYVJQTHSEAQGRJN-UHFFFAOYSA-N
MW381.39 g/mol
LogP1.80
Rot. Bonds8

About [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate

[1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate (PubChem CID 155207775) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate.

Molecular Properties

Compound Name[1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate
PubChem CID155207775
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate
SMILESCC(CCC(=O)NC=O)N1C(=O)c2cccc3c(C4(OC=O)CC4)ncc1c23
InChIInChI=1S/C20H19N3O5/c1-12(5-6-16(26)22-10-24)23-15-9-21-18(20(7-8-20)28-11-25)13-3-2-4-14(17(13)15)19(23)27/h2-4,9-12H,5-8H2,1H3,(H,22,24,26)
InChIKeyYVJQTHSEAQGRJN-UHFFFAOYSA-N
XLogP1.80
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate?
The IUPAC name of [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate (CID 155207775) is [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate.
What is the SMILES notation for [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate?
The canonical SMILES for [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate is CC(CCC(=O)NC=O)N1C(=O)c2cccc3c(C4(OC=O)CC4)ncc1c23.
What is the InChIKey of [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate?
The InChIKey is YVJQTHSEAQGRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12(5-6-16(26)22-10-24)23-15-9-21-18(20(7-8-20)28-11-25)13-3-2-4-14(17(13)15)19(23)27/h2-4,9-12H,5-8H2,1H3,(H,22,24,26).
What are the key properties of [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate?
[1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate has a molecular weight of 381.39 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]cyclopropyl] formate is sourced from PubChem (CID 155207775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).