[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea

C19H17N3O2 — CID 154933986

IUPAC[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea
SMILESNC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C19H17N3O2/c20-19(24)21-12-11-18(23)22-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)22/h1-8H,11-13H2,(H3,20,21,24)
InChIKeyYCTFLPISIVVVJY-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.99
Rot. Bonds3

About [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea

[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea (PubChem CID 154933986) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea.

Molecular Properties

Compound Name[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea
PubChem CID154933986
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea
SMILESNC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C19H17N3O2/c20-19(24)21-12-11-18(23)22-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)22/h1-8H,11-13H2,(H3,20,21,24)
InChIKeyYCTFLPISIVVVJY-UHFFFAOYSA-N
XLogP1.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea with MolForge

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Related Compounds

4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-oxobutanamide
CID 170905113
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-hydroxypropanamide
CID 129140638
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide;molecular hydrogen
CID 176713227
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-methylpentanamide
CID 130209766
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
methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
CID 170936642
6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[bis[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethyl]amino]ethyl]-6-oxohexanamide
CID 72721152
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-ethoxy-2,2-dimethylpropanamide
CID 170100901
6-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]hexanoic acid
CID 139307991
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 155906820
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-(2-ethoxyethyl)-4-oxobutanamide
CID 146607976
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]propanamide
CID 172946273

Frequently Asked Questions

What is the IUPAC name of [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea?
The IUPAC name of [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea (CID 154933986) is [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea.
What is the SMILES notation for [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea?
The canonical SMILES for [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea is NC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea?
The InChIKey is YCTFLPISIVVVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c20-19(24)21-12-11-18(23)22-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)22/h1-8H,11-13H2,(H3,20,21,24).
What are the key properties of [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea?
[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea has a molecular weight of 319.36 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]urea is sourced from PubChem (CID 154933986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).