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

C28H37N5O2 — CID 90282996

IUPAC3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)Cc3cccnc3)[C@H](C(C)C)C2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C28H37N5O2/c1-18(2)24-16-32(10-11-33(24)25(34)12-20-8-7-9-30-15-20)27-22(14-29)21-13-28(5,6)35-17-23(21)26(31-27)19(3)4/h7-9,15,18-19,24H,10-13,16-17H2,1-6H3/t24-/m0/s1
InChIKeyFRLKPBHZEBMCNN-DEOSSOPVSA-N
MW475.64 g/mol
LogP4.24
Rot. Bonds5

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

3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 90282996) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID90282996
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)Cc3cccnc3)[C@H](C(C)C)C2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C28H37N5O2/c1-18(2)24-16-32(10-11-33(24)25(34)12-20-8-7-9-30-15-20)27-22(14-29)21-13-28(5,6)35-17-23(21)26(31-27)19(3)4/h7-9,15,18-19,24H,10-13,16-17H2,1-6H3/t24-/m0/s1
InChIKeyFRLKPBHZEBMCNN-DEOSSOPVSA-N
XLogP4.24
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 90282996) is 3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)c1nc(N2CCN(C(=O)Cc3cccnc3)[C@H](C(C)C)C2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is FRLKPBHZEBMCNN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-18(2)24-16-32(10-11-33(24)25(34)12-20-8-7-9-30-15-20)27-22(14-29)21-13-28(5,6)35-17-23(21)26(31-27)19(3)4/h7-9,15,18-19,24H,10-13,16-17H2,1-6H3/t24-/m0/s1.
What are the key properties of 3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 475.64 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-propan-2-yl-6-[(3R)-3-propan-2-yl-4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 90282996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).