[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C26H35N5O3 — CID 90295089

IUPAC[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILES[H]/N=C/c1c(N2CCN(C(=O)c3ocnc3C)[C@H](C(C)C)C2)nc(C2CC2)c2c1CC(C)(C)OC2
InChIInChI=1S/C26H35N5O3/c1-15(2)21-12-30(8-9-31(21)25(32)23-16(3)28-14-33-23)24-19(11-27)18-10-26(4,5)34-13-20(18)22(29-24)17-6-7-17/h11,14-15,17,21,27H,6-10,12-13H2,1-5H3/b27-11+/t21-/m0/s1
InChIKeyPDDIRLZEWOZURM-MQCTWORBSA-N
MW465.60 g/mol
LogP4.09
Rot. Bonds5

About [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 90295089) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID90295089
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILES[H]/N=C/c1c(N2CCN(C(=O)c3ocnc3C)[C@H](C(C)C)C2)nc(C2CC2)c2c1CC(C)(C)OC2
InChIInChI=1S/C26H35N5O3/c1-15(2)21-12-30(8-9-31(21)25(32)23-16(3)28-14-33-23)24-19(11-27)18-10-26(4,5)34-13-20(18)22(29-24)17-6-7-17/h11,14-15,17,21,27H,6-10,12-13H2,1-5H3/b27-11+/t21-/m0/s1
InChIKeyPDDIRLZEWOZURM-MQCTWORBSA-N
XLogP4.09
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 90295089) is [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is [H]/N=C/c1c(N2CCN(C(=O)c3ocnc3C)[C@H](C(C)C)C2)nc(C2CC2)c2c1CC(C)(C)OC2.
What is the InChIKey of [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is PDDIRLZEWOZURM-MQCTWORBSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-15(2)21-12-30(8-9-31(21)25(32)23-16(3)28-14-33-23)24-19(11-27)18-10-26(4,5)34-13-20(18)22(29-24)17-6-7-17/h11,14-15,17,21,27H,6-10,12-13H2,1-5H3/b27-11+/t21-/m0/s1.
What are the key properties of [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 465.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(8-cyclopropyl-5-methanimidoyl-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 90295089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).