8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

C29H36N4O3 — CID 71119445

IUPAC8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1cccc(CC(=O)N2CCN(c3nc(C4CCCCC4)c4c(c3C#N)CCOC4)C[C@H]2C)c1
InChIInChI=1S/C29H36N4O3/c1-20-18-32(12-13-33(20)27(34)16-21-7-6-10-23(15-21)35-2)29-25(17-30)24-11-14-36-19-26(24)28(31-29)22-8-4-3-5-9-22/h6-7,10,15,20,22H,3-5,8-9,11-14,16,18-19H2,1-2H3/t20-/m1/s1
InChIKeyHWAGNAVPUFYBFN-HXUWFJFHSA-N
MW488.63 g/mol
LogP4.36
Rot. Bonds5

About 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile

8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 71119445) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID71119445
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOc1cccc(CC(=O)N2CCN(c3nc(C4CCCCC4)c4c(c3C#N)CCOC4)C[C@H]2C)c1
InChIInChI=1S/C29H36N4O3/c1-20-18-32(12-13-33(20)27(34)16-21-7-6-10-23(15-21)35-2)29-25(17-30)24-11-14-36-19-26(24)28(31-29)22-8-4-3-5-9-22/h6-7,10,15,20,22H,3-5,8-9,11-14,16,18-19H2,1-2H3/t20-/m1/s1
InChIKeyHWAGNAVPUFYBFN-HXUWFJFHSA-N
XLogP4.36
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-cyclohexyl-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 90283717
(2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-ethyl-2-methylpiperazine-1-carboxamide
CID 71119197
4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-ethyl-2-methylpiperazine-1-carboxamide
CID 71119202
8-cyclopropyl-6-[4-[2-(3-methoxyphenyl)acetyl]-3-propan-2-ylpiperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 129169213
6-[(3R)-4-(1-benzothiophene-3-carbonyl)-3-methylpiperazin-1-yl]-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 71477288
8-cyclohexyl-6-[(3R)-3,4-dimethylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 141356751
2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 5161595
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
[4-(8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 141356742
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
6-cyclopropyl-5-[3-(2-hydroxyethyl)phenyl]-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 71119520
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile (CID 71119445) is 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is COc1cccc(CC(=O)N2CCN(c3nc(C4CCCCC4)c4c(c3C#N)CCOC4)C[C@H]2C)c1.
What is the InChIKey of 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is HWAGNAVPUFYBFN-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-20-18-32(12-13-33(20)27(34)16-21-7-6-10-23(15-21)35-2)29-25(17-30)24-11-14-36-19-26(24)28(31-29)22-8-4-3-5-9-22/h6-7,10,15,20,22H,3-5,8-9,11-14,16,18-19H2,1-2H3/t20-/m1/s1.
What are the key properties of 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile?
8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 488.63 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-6-[(3R)-4-[2-(3-methoxyphenyl)acetyl]-3-methylpiperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 71119445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).