4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine

C25H39N — CID 90837953

IUPAC4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine
SMILESCC(C)Cc1nc(C(C)C)c2c(c1C(C)(C)C)=CC(C)(C(C)C)C=CC=2
InChIInChI=1S/C25H39N/c1-16(2)14-21-22(24(7,8)9)20-15-25(10,18(5)6)13-11-12-19(20)23(26-21)17(3)4/h11-13,15-18H,14H2,1-10H3
InChIKeyZVIXQCBILPTKTC-UHFFFAOYSA-N
MW353.59 g/mol
LogP5.49
Rot. Bonds4

About 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine

4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine (PubChem CID 90837953) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine.

Molecular Properties

Compound Name4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine
PubChem CID90837953
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC Name4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine
SMILESCC(C)Cc1nc(C(C)C)c2c(c1C(C)(C)C)=CC(C)(C(C)C)C=CC=2
InChIInChI=1S/C25H39N/c1-16(2)14-21-22(24(7,8)9)20-15-25(10,18(5)6)13-11-12-19(20)23(26-21)17(3)4/h11-13,15-18H,14H2,1-10H3
InChIKeyZVIXQCBILPTKTC-UHFFFAOYSA-N
XLogP5.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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6-(Cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene
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7-(4-butyl-2-hexyl-3,3-dimethylcycloundec-4-en-1-yl)-2-[(4Z,6Z)-cycloocta-1,4,6-trien-1-yl]-5-ethylazepin-3-imine
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4-Cyclohexa-2,4-dien-1-yl-9-ethyl-11-methyl-3-[5-methyl-4-(1-methylcyclobutyl)cyclohexa-1,3-dien-1-yl]-2-azabicyclo[4.4.1]undeca-1(10),2,4,8-tetraene
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine?
The IUPAC name of 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine (CID 90837953) is 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine.
What is the SMILES notation for 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine?
The canonical SMILES for 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine is CC(C)Cc1nc(C(C)C)c2c(c1C(C)(C)C)=CC(C)(C(C)C)C=CC=2.
What is the InChIKey of 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine?
The InChIKey is ZVIXQCBILPTKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N/c1-16(2)14-21-22(24(7,8)9)20-15-25(10,18(5)6)13-11-12-19(20)23(26-21)17(3)4/h11-13,15-18H,14H2,1-10H3.
What are the key properties of 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine?
4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine has a molecular weight of 353.59 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-methyl-3-(2-methylpropyl)-1,6-di(propan-2-yl)cyclohepta[c]pyridine is sourced from PubChem (CID 90837953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).