2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide

C20H27N5O4 — CID 20893743

IUPAC2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCCC(C(=O)NCCCN1CCOCC1)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C20H27N5O4/c1-3-15(19(26)21-6-4-7-23-8-11-28-12-9-23)25-20(27)17-13-18-16(5-10-29-18)24(17)14(2)22-25/h5,10,13,15H,3-4,6-9,11-12H2,1-2H3,(H,21,26)
InChIKeyVVLXJYPVZDPISA-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.34
Rot. Bonds7

About 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide

2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 20893743) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID20893743
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESCCC(C(=O)NCCCN1CCOCC1)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C20H27N5O4/c1-3-15(19(26)21-6-4-7-23-8-11-28-12-9-23)25-20(27)17-13-18-16(5-10-29-18)24(17)14(2)22-25/h5,10,13,15H,3-4,6-9,11-12H2,1-2H3,(H,21,26)
InChIKeyVVLXJYPVZDPISA-UHFFFAOYSA-N
XLogP1.34
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide with MolForge

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Related Compounds

2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide
CID 20893742
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)-N-(2-morpholin-4-ylethyl)butanamide
CID 20884214
N-[2-(2,4-dimethoxyphenyl)ethyl]-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893761
(2S)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 92678948
4-benzyl-N-(3-morpholin-4-ylpropyl)furo[3,2-b]pyrrole-5-carboxamide
CID 45494460
2-(4-bromopyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 19549775
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 19549663
2-(3,4-dimethylphenoxy)-N-(3-morpholin-4-ylpropyl)butanamide
CID 43916472
N,N-diethyl-2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)acetamide
CID 16674520
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 53090847
2-amino-2-(4-methylphenyl)-N-(3-morpholin-4-ylpropyl)acetamide;dihydrochloride
CID 120669272
2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 53050899

Frequently Asked Questions

What is the IUPAC name of 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide (CID 20893743) is 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide.
What is the SMILES notation for 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide is CCC(C(=O)NCCCN1CCOCC1)n1nc(C)n2c(cc3occc32)c1=O.
What is the InChIKey of 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is VVLXJYPVZDPISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-3-15(19(26)21-6-4-7-23-8-11-28-12-9-23)25-20(27)17-13-18-16(5-10-29-18)24(17)14(2)22-25/h5,10,13,15H,3-4,6-9,11-12H2,1-2H3,(H,21,26).
What are the key properties of 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 401.47 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 20893743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).