2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine

C25H24N4O — CID 155543256

IUPAC2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine
SMILESCn1ccnc1C1c2c(nc3c(c2N)CCCCC3)Oc2ccc3ccccc3c21
InChIInChI=1S/C25H24N4O/c1-29-14-13-27-24(29)21-20-16-8-6-5-7-15(16)11-12-19(20)30-25-22(21)23(26)17-9-3-2-4-10-18(17)28-25/h5-8,11-14,21H,2-4,9-10H2,1H3,(H2,26,28)
InChIKeyKAVPIBIGUJJNNJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.11
Rot. Bonds1

About 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine

2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine (PubChem CID 155543256) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine
PubChem CID155543256
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine
SMILESCn1ccnc1C1c2c(nc3c(c2N)CCCCC3)Oc2ccc3ccccc3c21
InChIInChI=1S/C25H24N4O/c1-29-14-13-27-24(29)21-20-16-8-6-5-7-15(16)11-12-19(20)30-25-22(21)23(26)17-9-3-2-4-10-18(17)28-25/h5-8,11-14,21H,2-4,9-10H2,1H3,(H2,26,28)
InChIKeyKAVPIBIGUJJNNJ-UHFFFAOYSA-N
XLogP5.11
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine 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 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine?
The IUPAC name of 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine (CID 155543256) is 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine?
The canonical SMILES for 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine is Cn1ccnc1C1c2c(nc3c(c2N)CCCCC3)Oc2ccc3ccccc3c21.
What is the InChIKey of 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine?
The InChIKey is KAVPIBIGUJJNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c1-29-14-13-27-24(29)21-20-16-8-6-5-7-15(16)11-12-19(20)30-25-22(21)23(26)17-9-3-2-4-10-18(17)28-25/h5-8,11-14,21H,2-4,9-10H2,1H3,(H2,26,28).
What are the key properties of 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine?
2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine has a molecular weight of 396.49 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)-13-oxa-15-azapentacyclo[12.9.0.03,12.04,9.016,22]tricosa-1(23),3(12),4,6,8,10,14,16(22)-octaen-23-amine is sourced from PubChem (CID 155543256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).