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

C21H21N5O3 — CID 95798058

IUPAC2-(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
SMILESC=CCn1c2cc(C)oc2c2cnn(CC(=O)N[C@@H](C)c3ccncc3)c(=O)c21
InChIInChI=1S/C21H21N5O3/c1-4-9-25-17-10-13(2)29-20(17)16-11-23-26(21(28)19(16)25)12-18(27)24-14(3)15-5-7-22-8-6-15/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,24,27)/t14-/m0/s1
InChIKeyQVOUURVNFKEEJI-AWEZNQCLSA-N
MW391.43 g/mol
LogP2.71
Rot. Bonds6

About 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

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 (PubChem CID 95798058) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID95798058
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-(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
SMILESC=CCn1c2cc(C)oc2c2cnn(CC(=O)N[C@@H](C)c3ccncc3)c(=O)c21
InChIInChI=1S/C21H21N5O3/c1-4-9-25-17-10-13(2)29-20(17)16-11-23-26(21(28)19(16)25)12-18(27)24-14(3)15-5-7-22-8-6-15/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,24,27)/t14-/m0/s1
InChIKeyQVOUURVNFKEEJI-AWEZNQCLSA-N
XLogP2.71
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c2cc(C)oc2c2cnn(CC(=O)N[C@@H](C)c3ccncc3)c(=O)c21.
What is the InChIKey of 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?
The InChIKey is QVOUURVNFKEEJI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-4-9-25-17-10-13(2)29-20(17)16-11-23-26(21(28)19(16)25)12-18(27)24-14(3)15-5-7-22-8-6-15/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,24,27)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 391.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95798058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).