5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C21H18N2 — CID 144808835

IUPAC5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCc1ccc2c(c1)c1cccc3c1n2-c1cnccc1C3(C)C
InChIInChI=1S/C21H18N2/c1-13-7-8-18-15(11-13)14-5-4-6-17-20(14)23(18)19-12-22-10-9-16(19)21(17,2)3/h4-12H,1-3H3
InChIKeyZRNKJBUKFIRIEV-UHFFFAOYSA-N
MW298.39 g/mol
LogP5.13
Rot. Bonds

About 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 144808835) has the molecular formula C21H18N2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID144808835
Molecular FormulaC21H18N2
Molecular Weight298.39 g/mol
Exact Mass298.15
IUPAC Name5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCc1ccc2c(c1)c1cccc3c1n2-c1cnccc1C3(C)C
InChIInChI=1S/C21H18N2/c1-13-7-8-18-15(11-13)14-5-4-6-17-20(14)23(18)19-12-22-10-9-16(19)21(17,2)3/h4-12H,1-3H3
InChIKeyZRNKJBUKFIRIEV-UHFFFAOYSA-N
XLogP5.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

13,13-dimethyl-N-pyridin-3-yl-N-pyridin-4-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70893337
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402
5-carbazol-9-yl-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 67325809
13,13-dimethyl-5-(3,4,5-trimethylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892912
5,16-dichloro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 171084620
13,13-dimethyl-N-(3-methylphenyl)-N-pyridin-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70886309
10-bromo-13,13-dimethyl-1,5-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70665224
N-(3,5-dimethylphenyl)-13,13-dimethyl-N-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 70892951
13,13-dimethyl-N,N-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-amine
CID 67325570
13,13-dimethyl-5-[2-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70893107
13,13-dimethyl-5-naphthalen-1-yl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892852
13,13-dimethyl-5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 70892880

Frequently Asked Questions

What is the IUPAC name of 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 144808835) is 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is Cc1ccc2c(c1)c1cccc3c1n2-c1cnccc1C3(C)C.
What is the InChIKey of 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is ZRNKJBUKFIRIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2/c1-13-7-8-18-15(11-13)14-5-4-6-17-20(14)23(18)19-12-22-10-9-16(19)21(17,2)3/h4-12H,1-3H3.
What are the key properties of 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 298.39 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13,13-trimethyl-1,17-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 144808835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).