1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide

C24H24N6O3S — CID 173494083

IUPAC1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide
SMILESC/N=C/C(=CN)c1cnc2ccc3ccc(CS(=O)(=O)NCc4cncn4C)cc3c(=O)c2c1
InChIInChI=1S/C24H24N6O3S/c1-26-10-19(9-25)18-8-22-23(28-11-18)6-5-17-4-3-16(7-21(17)24(22)31)14-34(32,33)29-13-20-12-27-15-30(20)2/h3-12,15,29H,13-14,25H2,1-2H3/b19-9?,26-10+
InChIKeyLNNIYMAFWHOHLQ-DAJWUTJLSA-N
MW476.56 g/mol
LogP2.10
Rot. Bonds7

About 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide

1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide (PubChem CID 173494083) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide
PubChem CID173494083
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide
SMILESC/N=C/C(=CN)c1cnc2ccc3ccc(CS(=O)(=O)NCc4cncn4C)cc3c(=O)c2c1
InChIInChI=1S/C24H24N6O3S/c1-26-10-19(9-25)18-8-22-23(28-11-18)6-5-17-4-3-16(7-21(17)24(22)31)14-34(32,33)29-13-20-12-27-15-30(20)2/h3-12,15,29H,13-14,25H2,1-2H3/b19-9?,26-10+
InChIKeyLNNIYMAFWHOHLQ-DAJWUTJLSA-N
XLogP2.10
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide?
The IUPAC name of 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide (CID 173494083) is 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide is C/N=C/C(=CN)c1cnc2ccc3ccc(CS(=O)(=O)NCc4cncn4C)cc3c(=O)c2c1.
What is the InChIKey of 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide?
The InChIKey is LNNIYMAFWHOHLQ-DAJWUTJLSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-26-10-19(9-25)18-8-22-23(28-11-18)6-5-17-4-3-16(7-21(17)24(22)31)14-34(32,33)29-13-20-12-27-15-30(20)2/h3-12,15,29H,13-14,25H2,1-2H3/b19-9?,26-10+.
What are the key properties of 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide?
1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide has a molecular weight of 476.56 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-[(3-methylimidazol-4-yl)methyl]methanesulfonamide is sourced from PubChem (CID 173494083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).