9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C22H18N2 — CID 123182540

IUPAC9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCC(C)c1cccc2c1c1ccccc1c1nc3ccccc3n21
InChIInChI=1S/C22H18N2/c1-14(2)15-10-7-13-20-21(15)16-8-3-4-9-17(16)22-23-18-11-5-6-12-19(18)24(20)22/h3-14H,1-2H3
InChIKeyOIONONRRXCQZKI-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.92
Rot. Bonds1

About 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 123182540) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID123182540
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESCC(C)c1cccc2c1c1ccccc1c1nc3ccccc3n21
InChIInChI=1S/C22H18N2/c1-14(2)15-10-7-13-20-21(15)16-8-3-4-9-17(16)22-23-18-11-5-6-12-19(18)24(20)22/h3-14H,1-2H3
InChIKeyOIONONRRXCQZKI-UHFFFAOYSA-N
XLogP5.92
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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

Launch Full Analysis

Related Compounds

14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-ol
CID 146639537
9-ethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 118440323
9-nitro-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 118198067
23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene
CID 176752917
9-cyclohexyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 118440326
3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
CID 139436188
6-[2,4,6-tri(propan-2-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 70651023
CID 158880912
CID 158880912
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene;14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;tris(2,2-dimethylpropane)
CID 157126087
2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
CID 164734138
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 123182540) is 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is CC(C)c1cccc2c1c1ccccc1c1nc3ccccc3n21.
What is the InChIKey of 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is OIONONRRXCQZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-14(2)15-10-7-13-20-21(15)16-8-3-4-9-17(16)22-23-18-11-5-6-12-19(18)24(20)22/h3-14H,1-2H3.
What are the key properties of 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 310.40 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 123182540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).