(1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one

C22H27N3O — CID 167066578

IUPAC(1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one
SMILESC=Cc1cn2c(cc1=O)/C(=c1\cccc(N)c1=C)N(C)CC2C(C)(C)C
InChIInChI=1S/C22H27N3O/c1-7-15-12-25-18(11-19(15)26)21(16-9-8-10-17(23)14(16)2)24(6)13-20(25)22(3,4)5/h7-12,20H,1-2,13,23H2,3-6H3/b21-16-
InChIKeyIXASIEKRYITONJ-PGMHBOJBSA-N
MW349.48 g/mol
LogP2.17
Rot. Bonds1

About (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one

(1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one (PubChem CID 167066578) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one.

Molecular Properties

Compound Name(1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one
PubChem CID167066578
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one
SMILESC=Cc1cn2c(cc1=O)/C(=c1\cccc(N)c1=C)N(C)CC2C(C)(C)C
InChIInChI=1S/C22H27N3O/c1-7-15-12-25-18(11-19(15)26)21(16-9-8-10-17(23)14(16)2)24(6)13-20(25)22(3,4)5/h7-12,20H,1-2,13,23H2,3-6H3/b21-16-
InChIKeyIXASIEKRYITONJ-PGMHBOJBSA-N
XLogP2.17
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one?
The IUPAC name of (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one (CID 167066578) is (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one.
What is the SMILES notation for (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one?
The canonical SMILES for (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one is C=Cc1cn2c(cc1=O)/C(=c1\cccc(N)c1=C)N(C)CC2C(C)(C)C.
What is the InChIKey of (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one?
The InChIKey is IXASIEKRYITONJ-PGMHBOJBSA-N. The full InChI is InChI=1S/C22H27N3O/c1-7-15-12-25-18(11-19(15)26)21(16-9-8-10-17(23)14(16)2)24(6)13-20(25)22(3,4)5/h7-12,20H,1-2,13,23H2,3-6H3/b21-16-.
What are the key properties of (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one?
(1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one has a molecular weight of 349.48 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(5-amino-6-methylidenecyclohexa-2,4-dien-1-ylidene)-4-tert-butyl-7-ethenyl-2-methyl-3,4-dihydropyrido[1,2-a]pyrazin-8-one is sourced from PubChem (CID 167066578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).