benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate

C28H34N4O3 — CID 90295160

IUPACbenzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(C3CCCCC3)c3c(c2C#N)CCOC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H34N4O3/c1-20-17-31(13-14-32(20)28(33)35-18-21-8-4-2-5-9-21)27-24(16-29)23-12-15-34-19-25(23)26(30-27)22-10-6-3-7-11-22/h2,4-5,8-9,20,22H,3,6-7,10-15,17-19H2,1H3/t20-/m1/s1
InChIKeyHMXTXLZSBLYONW-HXUWFJFHSA-N
MW474.61 g/mol
LogP4.92
Rot. Bonds4

About benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate

benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 90295160) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate
PubChem CID90295160
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Namebenzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(C3CCCCC3)c3c(c2C#N)CCOC3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C28H34N4O3/c1-20-17-31(13-14-32(20)28(33)35-18-21-8-4-2-5-9-21)27-24(16-29)23-12-15-34-19-25(23)26(30-27)22-10-6-3-7-11-22/h2,4-5,8-9,20,22H,3,6-7,10-15,17-19H2,1H3/t20-/m1/s1
InChIKeyHMXTXLZSBLYONW-HXUWFJFHSA-N
XLogP4.92
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[5-cyano-3,3-dimethyl-8-(propan-2-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl]-N-propylpiperazine-1-carboxamide
CID 3654944
N-benzyl-4-(5-cyano-8-isopropyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioamide
CID 4434813
6-(4-Benzylpiperazin-1-yl)-3,3,8-trimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 657552
8-ethyl-3,3-dimethyl-6-[4-(phenylcarbonyl)piperazin-1-yl]-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 657610
3,3-dimethyl-6-morpholino-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 657704
3,3-dimethyl-6-[4-(2-methylpropanoyl)piperazin-1-yl]-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 664660
6-((2-(diethylamino)ethyl)amino)-3,3-dimethyl-8-phenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 1900094
2-(1-piperidinyl)-7-propyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 2959486
8-benzyl-6-(4-butanoylpiperazin-1-yl)-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 4370305
4-(5-cyano-8-isopropyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-N-phenyl-1-piperazinecarboxamide
CID 4688900
7,7-Dimethyl-2-(4-methylpiperidin-1-yl)-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
CID 800197
6-(4-acetylpiperazin-1-yl)-8-ethyl-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 909894

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate (CID 90295160) is benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(C3CCCCC3)c3c(c2C#N)CCOC3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is HMXTXLZSBLYONW-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-20-17-31(13-14-32(20)28(33)35-18-21-8-4-2-5-9-21)27-24(16-29)23-12-15-34-19-25(23)26(30-27)22-10-6-3-7-11-22/h2,4-5,8-9,20,22H,3,6-7,10-15,17-19H2,1H3/t20-/m1/s1.
What are the key properties of benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate?
benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-(5-cyano-8-cyclohexyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-6-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90295160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).