2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine

C28H43N — CID 155402969

IUPAC2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine
SMILESCC(C)(C)c1ccc2c(c1)C(C(C)(C)C1CCCC1)C1=NC(C(C)(C)C)CCC12
InChIInChI=1S/C28H43N/c1-26(2,3)19-13-14-20-21-15-16-23(27(4,5)6)29-25(21)24(22(20)17-19)28(7,8)18-11-9-10-12-18/h13-14,17-18,21,23-24H,9-12,15-16H2,1-8H3
InChIKeyZRSKNFPRXGGQGC-UHFFFAOYSA-N
MW393.66 g/mol
LogP8.03
Rot. Bonds2

About 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine

2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine (PubChem CID 155402969) has the molecular formula C28H43N and a molecular weight of 393.66 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine.

Molecular Properties

Compound Name2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine
PubChem CID155402969
Molecular FormulaC28H43N
Molecular Weight393.66 g/mol
Exact Mass393.34
IUPAC Name2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine
SMILESCC(C)(C)c1ccc2c(c1)C(C(C)(C)C1CCCC1)C1=NC(C(C)(C)C)CCC12
InChIInChI=1S/C28H43N/c1-26(2,3)19-13-14-20-21-15-16-23(27(4,5)6)29-25(21)24(22(20)17-19)28(7,8)18-11-9-10-12-18/h13-14,17-18,21,23-24H,9-12,15-16H2,1-8H3
InChIKeyZRSKNFPRXGGQGC-UHFFFAOYSA-N
XLogP8.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine?
The IUPAC name of 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine (CID 155402969) is 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine.
What is the SMILES notation for 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine?
The canonical SMILES for 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine is CC(C)(C)c1ccc2c(c1)C(C(C)(C)C1CCCC1)C1=NC(C(C)(C)C)CCC12.
What is the InChIKey of 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine?
The InChIKey is ZRSKNFPRXGGQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N/c1-26(2,3)19-13-14-20-21-15-16-23(27(4,5)6)29-25(21)24(22(20)17-19)28(7,8)18-11-9-10-12-18/h13-14,17-18,21,23-24H,9-12,15-16H2,1-8H3.
What are the key properties of 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine?
2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine has a molecular weight of 393.66 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-(2-cyclopentylpropan-2-yl)-3,4,4a,9-tetrahydro-2H-indeno[2,1-b]pyridine is sourced from PubChem (CID 155402969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).