9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C30H38N6O3 — CID 71078648

IUPAC9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc(C)c(/N=c2\cc3n(c(=O)n2CCN/C(=C/[N+](=O)[O-])NC(C)C)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C30H38N6O3/c1-18(2)32-27(17-36(38)39)31-9-11-35-28(33-29-22(6)12-19(3)13-23(29)7)16-26-25-15-21(5)20(4)14-24(25)8-10-34(26)30(35)37/h12-18,31-32H,8-11H2,1-7H3/b27-17-,33-28+
InChIKeyQPNOZHNIIQRXRP-KEHWVXIHSA-N
MW530.67 g/mol
LogP4.31
Rot. Bonds8

About 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71078648) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71078648
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCc1cc(C)c(/N=c2\cc3n(c(=O)n2CCN/C(=C/[N+](=O)[O-])NC(C)C)CCc2cc(C)c(C)cc2-3)c(C)c1
InChIInChI=1S/C30H38N6O3/c1-18(2)32-27(17-36(38)39)31-9-11-35-28(33-29-22(6)12-19(3)13-23(29)7)16-26-25-15-21(5)20(4)14-24(25)8-10-34(26)30(35)37/h12-18,31-32H,8-11H2,1-7H3/b27-17-,33-28+
InChIKeyQPNOZHNIIQRXRP-KEHWVXIHSA-N
XLogP4.31
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71078648) is 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1cc(C)c(/N=c2\cc3n(c(=O)n2CCN/C(=C/[N+](=O)[O-])NC(C)C)CCc2cc(C)c(C)cc2-3)c(C)c1.
What is the InChIKey of 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is QPNOZHNIIQRXRP-KEHWVXIHSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-18(2)32-27(17-36(38)39)31-9-11-35-28(33-29-22(6)12-19(3)13-23(29)7)16-26-25-15-21(5)20(4)14-24(25)8-10-34(26)30(35)37/h12-18,31-32H,8-11H2,1-7H3/b27-17-,33-28+.
What are the key properties of 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 530.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-3-[2-[[(Z)-2-nitro-1-(propan-2-ylamino)ethenyl]amino]ethyl]-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71078648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).