N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide

C20H22N6O3 — CID 95798056

IUPACN-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
SMILESC=CCn1c2cc(C)oc2c2cnn(CC(=O)NCCCn3ccnc3)c(=O)c21
InChIInChI=1S/C20H22N6O3/c1-3-7-25-16-10-14(2)29-19(16)15-11-23-26(20(28)18(15)25)12-17(27)22-5-4-8-24-9-6-21-13-24/h3,6,9-11,13H,1,4-5,7-8,12H2,2H3,(H,22,27)
InChIKeyJREXQDDVMQDHNO-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.84
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide

N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide (PubChem CID 95798056) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
PubChem CID95798056
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
SMILESC=CCn1c2cc(C)oc2c2cnn(CC(=O)NCCCn3ccnc3)c(=O)c21
InChIInChI=1S/C20H22N6O3/c1-3-7-25-16-10-14(2)29-19(16)15-11-23-26(20(28)18(15)25)12-17(27)22-5-4-8-24-9-6-21-13-24/h3,6,9-11,13H,1,4-5,7-8,12H2,2H3,(H,22,27)
InChIKeyJREXQDDVMQDHNO-UHFFFAOYSA-N
XLogP1.84
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide with MolForge

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Related Compounds

2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[3-(3-methylpyrazol-1-yl)propyl]acetamide
CID 95798033
2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 95798058
10-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methyl-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46959170
N-(3-imidazol-1-ylpropyl)-2-[2-oxo-5-(2-prop-2-enylsulfanyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]acetamide
CID 3750387
N-cyclopentyl-2-(7-ethyl-4-methyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
CID 16670609
N-(1H-benzimidazol-2-ylmethyl)-2-(4,7-dimethyl-9-oxo-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide
CID 95798015
N-(3-imidazol-1-ylpropyl)-2-(12-methyl-9-oxo-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16669820
2-(4-methyl-9-oxo-7-propan-2-yl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 16671027
N-(3-imidazol-1-ylpropyl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51328575
4-chloro-5-(3-imidazol-1-ylpropylamino)-2-prop-2-enylpyridazin-3-one
CID 114432833
7-ethyl-4-methyl-10-(2-oxo-2-piperidin-1-ylethyl)-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670655
2-(4-methyl-9-oxo-7-propan-2-yl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(1-pyridin-4-ylethyl)acetamide
CID 16670896

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide (CID 95798056) is N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide is C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCCCn3ccnc3)c(=O)c21.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide?
The InChIKey is JREXQDDVMQDHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-3-7-25-16-10-14(2)29-19(16)15-11-23-26(20(28)18(15)25)12-17(27)22-5-4-8-24-9-6-21-13-24/h3,6,9-11,13H,1,4-5,7-8,12H2,2H3,(H,22,27).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide?
N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide has a molecular weight of 394.44 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-(4-methyl-9-oxo-7-prop-2-enyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)acetamide is sourced from PubChem (CID 95798056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).