1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea

C24H40N8O3 — CID 156758595

IUPAC1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C24H40N8O3/c1-27-23(33)30-21(25)28-14-8-2-3-9-15-32-16-10-4-5-11-17-35-20-13-7-6-12-19(20)18-29-22(26)31-24(32)34/h6-7,12-13H,2-5,8-11,14-18H2,1H3,(H3,26,29,31,34)(H4,25,27,28,30,33)
InChIKeyBKRKIMDTJIQNPO-UHFFFAOYSA-N
MW488.64 g/mol
LogP2.27
Rot. Bonds7

About 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea

1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea (PubChem CID 156758595) has the molecular formula C24H40N8O3 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea.

Molecular Properties

Compound Name1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea
PubChem CID156758595
Molecular FormulaC24H40N8O3
Molecular Weight488.64 g/mol
Exact Mass488.32
IUPAC Name1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea
SMILESCNC(=O)N/C(N)=N/CCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O
InChIInChI=1S/C24H40N8O3/c1-27-23(33)30-21(25)28-14-8-2-3-9-15-32-16-10-4-5-11-17-35-20-13-7-6-12-19(20)18-29-22(26)31-24(32)34/h6-7,12-13H,2-5,8-11,14-18H2,1H3,(H3,26,29,31,34)(H4,25,27,28,30,33)
InChIKeyBKRKIMDTJIQNPO-UHFFFAOYSA-N
XLogP2.27
TPSA159.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 52.27
H-Bond Donors ≤ 55
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 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea?
The IUPAC name of 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea (CID 156758595) is 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea.
What is the SMILES notation for 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea?
The canonical SMILES for 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea is CNC(=O)N/C(N)=N/CCCCCCN1CCCCCCOc2ccccc2C/N=C(/N)NC1=O.
What is the InChIKey of 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea?
The InChIKey is BKRKIMDTJIQNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O3/c1-27-23(33)30-21(25)28-14-8-2-3-9-15-32-16-10-4-5-11-17-35-20-13-7-6-12-19(20)18-29-22(26)31-24(32)34/h6-7,12-13H,2-5,8-11,14-18H2,1H3,(H3,26,29,31,34)(H4,25,27,28,30,33).
What are the key properties of 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea?
1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea has a molecular weight of 488.64 g/mol, XLogP of 2.27, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[6-(12-amino-10-oxo-2-oxa-9,11,13-triazabicyclo[13.4.0]nonadeca-1(19),12,15,17-tetraen-9-yl)hexyl]carbamimidoyl]-3-methylurea is sourced from PubChem (CID 156758595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).