7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

C27H34N4O2 — CID 23800095

IUPAC7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(N2CCN(C(=O)Cc3ccccc3)CC2)nc2c1COC(C)(C)C2
InChIInChI=1S/C27H34N4O2/c1-19(2)14-21-22(17-28)26(29-24-16-27(3,4)33-18-23(21)24)31-12-10-30(11-13-31)25(32)15-20-8-6-5-7-9-20/h5-9,19H,10-16,18H2,1-4H3
InChIKeyNBTPHEPNVLWYDR-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.89
Rot. Bonds5

About 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile

7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 23800095) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID23800095
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile
SMILESCC(C)Cc1c(C#N)c(N2CCN(C(=O)Cc3ccccc3)CC2)nc2c1COC(C)(C)C2
InChIInChI=1S/C27H34N4O2/c1-19(2)14-21-22(17-28)26(29-24-16-27(3,4)33-18-23(21)24)31-12-10-30(11-13-31)25(32)15-20-8-6-5-7-9-20/h5-9,19H,10-16,18H2,1-4H3
InChIKeyNBTPHEPNVLWYDR-UHFFFAOYSA-N
XLogP3.89
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile (CID 23800095) is 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is CC(C)Cc1c(C#N)c(N2CCN(C(=O)Cc3ccccc3)CC2)nc2c1COC(C)(C)C2.
What is the InChIKey of 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is NBTPHEPNVLWYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-19(2)14-21-22(17-28)26(29-24-16-27(3,4)33-18-23(21)24)31-12-10-30(11-13-31)25(32)15-20-8-6-5-7-9-20/h5-9,19H,10-16,18H2,1-4H3.
What are the key properties of 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile?
7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 446.60 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(2-methylpropyl)-2-[4-(2-phenylacetyl)piperazin-1-yl]-5,8-dihydropyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 23800095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).