3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole

C34H48N6O — CID 70356744

IUPAC3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole
SMILESCCC(c1ncccc1OC)C(CC(CCCc1c[nH]c2ccccc12)CC12CNC(CN1)C2)C12CNC(CN1)C2
InChIInChI=1S/C34H48N6O/c1-3-27(32-31(41-2)12-7-13-35-32)29(34-17-26(20-40-34)38-22-34)14-23(15-33-16-25(19-39-33)37-21-33)8-6-9-24-18-36-30-11-5-4-10-28(24)30/h4-5,7,10-13,18,23,25-27,29,36-40H,3,6,8-9,14-17,19-22H2,1-2H3
InChIKeyQAQAWBGFTNBJRP-UHFFFAOYSA-N
MW556.80 g/mol
LogP4.51
Rot. Bonds13

About 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole

3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole (PubChem CID 70356744) has the molecular formula C34H48N6O and a molecular weight of 556.80 g/mol. Its IUPAC name is 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole.

Molecular Properties

Compound Name3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole
PubChem CID70356744
Molecular FormulaC34H48N6O
Molecular Weight556.80 g/mol
Exact Mass556.39
IUPAC Name3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole
SMILESCCC(c1ncccc1OC)C(CC(CCCc1c[nH]c2ccccc12)CC12CNC(CN1)C2)C12CNC(CN1)C2
InChIInChI=1S/C34H48N6O/c1-3-27(32-31(41-2)12-7-13-35-32)29(34-17-26(20-40-34)38-22-34)14-23(15-33-16-25(19-39-33)37-21-33)8-6-9-24-18-36-30-11-5-4-10-28(24)30/h4-5,7,10-13,18,23,25-27,29,36-40H,3,6,8-9,14-17,19-22H2,1-2H3
InChIKeyQAQAWBGFTNBJRP-UHFFFAOYSA-N
XLogP4.51
TPSA86.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.80
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole?
The IUPAC name of 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole (CID 70356744) is 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole.
What is the SMILES notation for 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole?
The canonical SMILES for 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole is CCC(c1ncccc1OC)C(CC(CCCc1c[nH]c2ccccc12)CC12CNC(CN1)C2)C12CNC(CN1)C2.
What is the InChIKey of 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole?
The InChIKey is QAQAWBGFTNBJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N6O/c1-3-27(32-31(41-2)12-7-13-35-32)29(34-17-26(20-40-34)38-22-34)14-23(15-33-16-25(19-39-33)37-21-33)8-6-9-24-18-36-30-11-5-4-10-28(24)30/h4-5,7,10-13,18,23,25-27,29,36-40H,3,6,8-9,14-17,19-22H2,1-2H3.
What are the key properties of 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole?
3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole has a molecular weight of 556.80 g/mol, XLogP of 4.51, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,5-diazabicyclo[2.2.1]heptan-1-yl)-4-(2,5-diazabicyclo[2.2.1]heptan-1-ylmethyl)-7-(3-methoxy-2-pyridinyl)nonyl]-1H-indole is sourced from PubChem (CID 70356744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).