3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea

C27H46N8O3 — CID 156758579

IUPAC3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea
SMILESCN(C)C(=O)N/C(N)=N/CCCCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C27H46N8O3/c1-34(2)26(36)32-24(28)30-17-11-5-3-4-6-12-18-35-19-13-7-8-14-20-38-23-16-10-9-15-22(23)21-31-25(29)33-27(35)37/h9-10,15-16H,3-8,11-14,17-21H2,1-2H3,(H3,28,30,32,36)(H3,29,31,33,37)
InChIKeyHOHBMPKEFFDCAT-UHFFFAOYSA-N
MW530.72 g/mol
LogP3.39
Rot. Bonds9

About 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea

3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea (PubChem CID 156758579) has the molecular formula C27H46N8O3 and a molecular weight of 530.72 g/mol. Its IUPAC name is 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea
PubChem CID156758579
Molecular FormulaC27H46N8O3
Molecular Weight530.72 g/mol
Exact Mass530.37
IUPAC Name3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea
SMILESCN(C)C(=O)N/C(N)=N/CCCCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C27H46N8O3/c1-34(2)26(36)32-24(28)30-17-11-5-3-4-6-12-18-35-19-13-7-8-14-20-38-23-16-10-9-15-22(23)21-31-25(29)33-27(35)37/h9-10,15-16H,3-8,11-14,17-21H2,1-2H3,(H3,28,30,32,36)(H3,29,31,33,37)
InChIKeyHOHBMPKEFFDCAT-UHFFFAOYSA-N
XLogP3.39
TPSA150.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea?
The IUPAC name of 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea (CID 156758579) is 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea?
The canonical SMILES for 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea is CN(C)C(=O)N/C(N)=N/CCCCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O.
What is the InChIKey of 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea?
The InChIKey is HOHBMPKEFFDCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N8O3/c1-34(2)26(36)32-24(28)30-17-11-5-3-4-6-12-18-35-19-13-7-8-14-20-38-23-16-10-9-15-22(23)21-31-25(29)33-27(35)37/h9-10,15-16H,3-8,11-14,17-21H2,1-2H3,(H3,28,30,32,36)(H3,29,31,33,37).
What are the key properties of 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea?
3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea has a molecular weight of 530.72 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N'-[8-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)octyl]carbamimidoyl]-1,1-dimethylurea is sourced from PubChem (CID 156758579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).