3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile

C18H21N5O — CID 172901321

IUPAC3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESCOc1cccc(CN2CCN(c3cccnc3C#N)CC2C)n1
InChIInChI=1S/C18H21N5O/c1-14-12-23(17-6-4-8-20-16(17)11-19)10-9-22(14)13-15-5-3-7-18(21-15)24-2/h3-8,14H,9-10,12-13H2,1-2H3
InChIKeyPOTKTSCMQVDSGU-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.07
Rot. Bonds4

About 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile

3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 172901321) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
PubChem CID172901321
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
SMILESCOc1cccc(CN2CCN(c3cccnc3C#N)CC2C)n1
InChIInChI=1S/C18H21N5O/c1-14-12-23(17-6-4-8-20-16(17)11-19)10-9-22(14)13-15-5-3-7-18(21-15)24-2/h3-8,14H,9-10,12-13H2,1-2H3
InChIKeyPOTKTSCMQVDSGU-UHFFFAOYSA-N
XLogP2.07
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]quinoxaline
CID 172892521
4-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-2-methylpyrazolo[1,5-a]pyrazine
CID 175650476
4-[[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 56897135
6-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 172892401
5-[[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 172900745
5-ethyl-1-[(6-methoxy-2-pyridinyl)methyl]-2-methylpiperazine
CID 64841716
4-(4-methoxyphenyl)-1-[(2-methoxy-3-pyridinyl)methyl]-2-methylpiperazine
CID 131944864
2-[[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 172903088
1-[(6-methoxy-2-pyridinyl)methyl]-3,7-dimethyl-1,4-diazepane
CID 64870564
3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile
CID 71680760
5-[[(2R)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl]quinoxaline
CID 95719113
3-[3-(1,3-thiazol-2-yloxymethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 165432822

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile (CID 172901321) is 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile is COc1cccc(CN2CCN(c3cccnc3C#N)CC2C)n1.
What is the InChIKey of 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is POTKTSCMQVDSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-14-12-23(17-6-4-8-20-16(17)11-19)10-9-22(14)13-15-5-3-7-18(21-15)24-2/h3-8,14H,9-10,12-13H2,1-2H3.
What are the key properties of 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile?
3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 172901321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).