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

C25H35N5O3 — CID 129166691

IUPAC[(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone
SMILES[H]/N=C/c1c(N2CCN(C(=O)c3cocn3)[C@H](C(C)C)C2)nc(C(C)C)c2c1CC(C)(C)OC2
InChIInChI=1S/C25H35N5O3/c1-15(2)21-11-29(7-8-30(21)24(31)20-13-32-14-27-20)23-18(10-26)17-9-25(5,6)33-12-19(17)22(28-23)16(3)4/h10,13-16,21,26H,7-9,11-12H2,1-6H3/b26-10+/t21-/m0/s1
InChIKeyLWOGRFWTMAWXEC-GDWXBDPWSA-N
MW453.59 g/mol
LogP4.03
Rot. Bonds5

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

[(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone (PubChem CID 129166691) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is [(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone
PubChem CID129166691
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name[(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone
SMILES[H]/N=C/c1c(N2CCN(C(=O)c3cocn3)[C@H](C(C)C)C2)nc(C(C)C)c2c1CC(C)(C)OC2
InChIInChI=1S/C25H35N5O3/c1-15(2)21-11-29(7-8-30(21)24(31)20-13-32-14-27-20)23-18(10-26)17-9-25(5,6)33-12-19(17)22(28-23)16(3)4/h10,13-16,21,26H,7-9,11-12H2,1-6H3/b26-10+/t21-/m0/s1
InChIKeyLWOGRFWTMAWXEC-GDWXBDPWSA-N
XLogP4.03
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.03
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-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone?
The IUPAC name of [(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone (CID 129166691) is [(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone is [H]/N=C/c1c(N2CCN(C(=O)c3cocn3)[C@H](C(C)C)C2)nc(C(C)C)c2c1CC(C)(C)OC2.
What is the InChIKey of [(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone?
The InChIKey is LWOGRFWTMAWXEC-GDWXBDPWSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-15(2)21-11-29(7-8-30(21)24(31)20-13-32-14-27-20)23-18(10-26)17-9-25(5,6)33-12-19(17)22(28-23)16(3)4/h10,13-16,21,26H,7-9,11-12H2,1-6H3/b26-10+/t21-/m0/s1.
What are the key properties of [(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone?
[(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone has a molecular weight of 453.59 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(5-methanimidoyl-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)-2-propan-2-ylpiperazin-1-yl]-(1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 129166691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).