1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol

C46H46N8O2 — CID 167661321

IUPAC1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol
SMILESCn1c2ccncc2c2ccc(-c3ccc(N4CCC(C=O)CC4)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(N4CCC(CO)CC4)nc3)cc21
InChIInChI=1S/C23H24N4O.C23H22N4O/c2*1-26-21-6-9-24-14-20(21)19-4-2-17(12-22(19)26)18-3-5-23(25-13-18)27-10-7-16(15-28)8-11-27/h2-6,9,12-14,16,28H,7-8,10-11,15H2,1H3;2-6,9,12-16H,7-8,10-11H2,1H3
InChIKeyRZPHDZFVMWJMTI-UHFFFAOYSA-N
MW742.93 g/mol
LogP8.20
Rot. Bonds6

About 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol

1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol (PubChem CID 167661321) has the molecular formula C46H46N8O2 and a molecular weight of 742.93 g/mol. Its IUPAC name is 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol
PubChem CID167661321
Molecular FormulaC46H46N8O2
Molecular Weight742.93 g/mol
Exact Mass742.37
IUPAC Name1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol
SMILESCn1c2ccncc2c2ccc(-c3ccc(N4CCC(C=O)CC4)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(N4CCC(CO)CC4)nc3)cc21
InChIInChI=1S/C23H24N4O.C23H22N4O/c2*1-26-21-6-9-24-14-20(21)19-4-2-17(12-22(19)26)18-3-5-23(25-13-18)27-10-7-16(15-28)8-11-27/h2-6,9,12-14,16,28H,7-8,10-11,15H2,1H3;2-6,9,12-16H,7-8,10-11H2,1H3
InChIKeyRZPHDZFVMWJMTI-UHFFFAOYSA-N
XLogP8.20
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol?
The IUPAC name of 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol (CID 167661321) is 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol.
What is the SMILES notation for 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol?
The canonical SMILES for 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol is Cn1c2ccncc2c2ccc(-c3ccc(N4CCC(C=O)CC4)nc3)cc21.Cn1c2ccncc2c2ccc(-c3ccc(N4CCC(CO)CC4)nc3)cc21.
What is the InChIKey of 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol?
The InChIKey is RZPHDZFVMWJMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.C23H22N4O/c2*1-26-21-6-9-24-14-20(21)19-4-2-17(12-22(19)26)18-3-5-23(25-13-18)27-10-7-16(15-28)8-11-27/h2-6,9,12-14,16,28H,7-8,10-11,15H2,1H3;2-6,9,12-16H,7-8,10-11H2,1H3.
What are the key properties of 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol?
1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol has a molecular weight of 742.93 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidine-4-carbaldehyde;[1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperidin-4-yl]methanol is sourced from PubChem (CID 167661321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).