3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene

C21H26N2 — CID 144791986

IUPAC3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene
SMILESCC(C)N1c2cc3ccccc3cc2N2C(C)C3CCCC3C12
InChIInChI=1S/C21H26N2/c1-13(2)22-19-11-15-7-4-5-8-16(15)12-20(19)23-14(3)17-9-6-10-18(17)21(22)23/h4-5,7-8,11-14,17-18,21H,6,9-10H2,1-3H3
InChIKeyOJKYZOIEYQXGIM-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.02
Rot. Bonds1

About 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene

3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene (PubChem CID 144791986) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene.

Molecular Properties

Compound Name3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene
PubChem CID144791986
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene
SMILESCC(C)N1c2cc3ccccc3cc2N2C(C)C3CCCC3C12
InChIInChI=1S/C21H26N2/c1-13(2)22-19-11-15-7-4-5-8-16(15)12-20(19)23-14(3)17-9-6-10-18(17)21(22)23/h4-5,7-8,11-14,17-18,21H,6,9-10H2,1-3H3
InChIKeyOJKYZOIEYQXGIM-UHFFFAOYSA-N
XLogP5.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 70971657
1,2-dimethyl-3-propan-2-yl-2H-benzimidazole
CID 160589142
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
N-(1-naphthalen-2-ylethyl)cyclobutanamine
CID 62415710
2-(2-chlorocyclopentyl)naphthalene
CID 63510786
1-naphthalen-2-yl-3-propan-2-yl-2H-benzimidazole
CID 140841858
bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);ethane;tris(2-methylpropane);naphthalene;propane
CID 162282617

Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene?
The IUPAC name of 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene (CID 144791986) is 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene.
What is the SMILES notation for 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene?
The canonical SMILES for 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene is CC(C)N1c2cc3ccccc3cc2N2C(C)C3CCCC3C12.
What is the InChIKey of 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene?
The InChIKey is OJKYZOIEYQXGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-13(2)22-19-11-15-7-4-5-8-16(15)12-20(19)23-14(3)17-9-6-10-18(17)21(22)23/h4-5,7-8,11-14,17-18,21H,6,9-10H2,1-3H3.
What are the key properties of 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene?
3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene has a molecular weight of 306.45 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-propan-2-yl-2,10-diazapentacyclo[9.8.0.02,9.04,8.013,18]nonadeca-1(19),11,13,15,17-pentaene is sourced from PubChem (CID 144791986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).