3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C26H33N5O2 — CID 90282949

IUPAC3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)Cc3cccnc3)[C@H](C)C2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C26H33N5O2/c1-17(2)24-22-16-33-26(4,5)12-20(22)21(13-27)25(29-24)30-9-10-31(18(3)15-30)23(32)11-19-7-6-8-28-14-19/h6-8,14,17-18H,9-12,15-16H2,1-5H3/t18-/m1/s1
InChIKeyCVLLAXYWMFDHEV-GOSISDBHSA-N
MW447.58 g/mol
LogP3.60
Rot. Bonds4

About 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 90282949) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID90282949
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)Cc3cccnc3)[C@H](C)C2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C26H33N5O2/c1-17(2)24-22-16-33-26(4,5)12-20(22)21(13-27)25(29-24)30-9-10-31(18(3)15-30)23(32)11-19-7-6-8-28-14-19/h6-8,14,17-18H,9-12,15-16H2,1-5H3/t18-/m1/s1
InChIKeyCVLLAXYWMFDHEV-GOSISDBHSA-N
XLogP3.60
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 90282949) is 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)c1nc(N2CCN(C(=O)Cc3cccnc3)[C@H](C)C2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is CVLLAXYWMFDHEV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-17(2)24-22-16-33-26(4,5)12-20(22)21(13-27)25(29-24)30-9-10-31(18(3)15-30)23(32)11-19-7-6-8-28-14-19/h6-8,14,17-18H,9-12,15-16H2,1-5H3/t18-/m1/s1.
What are the key properties of 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 447.58 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[(3R)-3-methyl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 90282949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).