8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C27H28N4O3 — CID 658968

IUPAC8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1
InChIInChI=1S/C27H28N4O3/c1-27(2)16-20-21(17-28)25(29-23(22(20)18-34-27)15-19-7-4-3-5-8-19)30-10-12-31(13-11-30)26(32)24-9-6-14-33-24/h3-9,14H,10-13,15-16,18H2,1-2H3
InChIKeyFUHHWSCOZHZWCB-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.95
Rot. Bonds4

About 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 658968) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID658968
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1
InChIInChI=1S/C27H28N4O3/c1-27(2)16-20-21(17-28)25(29-23(22(20)18-34-27)15-19-7-4-3-5-8-19)30-10-12-31(13-11-30)26(32)24-9-6-14-33-24/h3-9,14H,10-13,15-16,18H2,1-2H3
InChIKeyFUHHWSCOZHZWCB-UHFFFAOYSA-N
XLogP3.95
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 658968) is 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1.
What is the InChIKey of 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is FUHHWSCOZHZWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-27(2)16-20-21(17-28)25(29-23(22(20)18-34-27)15-19-7-4-3-5-8-19)30-10-12-31(13-11-30)26(32)24-9-6-14-33-24/h3-9,14H,10-13,15-16,18H2,1-2H3.
What are the key properties of 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-6-[4-(furan-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 658968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).