6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile

C34H40N7+ — CID 87461468

IUPAC6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(C[N+]2(C3CCNCC3)CCCCC2)cn1
InChIInChI=1S/C34H40N7/c1-24-30-14-17-37-33(30)11-10-32(24)40-34-27(20-35)22-38-25(2)31(34)9-8-28-7-6-26(21-39-28)23-41(18-4-3-5-19-41)29-12-15-36-16-13-29/h6-11,14,17,21-22,29,36-37H,3-5,12-13,15-16,18-19,23H2,1-2H3,(H,38,40)/q+1/b9-8+
InChIKeyXSGAYPOEKSMAEG-CMDGGOBGSA-N
MW546.74 g/mol
LogP6.61
Rot. Bonds7

About 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile

6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 87461468) has the molecular formula C34H40N7+ and a molecular weight of 546.74 g/mol. Its IUPAC name is 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile
PubChem CID87461468
Molecular FormulaC34H40N7+
Molecular Weight546.74 g/mol
Exact Mass546.33
IUPAC Name6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile
SMILESCc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(C[N+]2(C3CCNCC3)CCCCC2)cn1
InChIInChI=1S/C34H40N7/c1-24-30-14-17-37-33(30)11-10-32(24)40-34-27(20-35)22-38-25(2)31(34)9-8-28-7-6-26(21-39-28)23-41(18-4-3-5-19-41)29-12-15-36-16-13-29/h6-11,14,17,21-22,29,36-37H,3-5,12-13,15-16,18-19,23H2,1-2H3,(H,38,40)/q+1/b9-8+
InChIKeyXSGAYPOEKSMAEG-CMDGGOBGSA-N
XLogP6.61
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile (CID 87461468) is 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile is Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/c1ccc(C[N+]2(C3CCNCC3)CCCCC2)cn1.
What is the InChIKey of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is XSGAYPOEKSMAEG-CMDGGOBGSA-N. The full InChI is InChI=1S/C34H40N7/c1-24-30-14-17-37-33(30)11-10-32(24)40-34-27(20-35)22-38-25(2)31(34)9-8-28-7-6-26(21-39-28)23-41(18-4-3-5-19-41)29-12-15-36-16-13-29/h6-11,14,17,21-22,29,36-37H,3-5,12-13,15-16,18-19,23H2,1-2H3,(H,38,40)/q+1/b9-8+.
What are the key properties of 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile?
6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 546.74 g/mol, XLogP of 6.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(4-methyl-1H-indol-5-yl)amino]-5-[(E)-2-[5-[(1-piperidin-4-ylpiperidin-1-ium-1-yl)methyl]-2-pyridinyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 87461468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).