N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide

C22H28N4O2 — CID 129276760

IUPACN'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide
SMILESCCN(CO)NC(=O)C1C=C2c3cccc4c3c(c3n4CCC3)CC2N(C)C1
InChIInChI=1S/C22H28N4O2/c1-3-25(13-27)23-22(28)14-10-16-15-6-4-7-19-21(15)17(11-20(16)24(2)12-14)18-8-5-9-26(18)19/h4,6-7,10,14,20,27H,3,5,8-9,11-13H2,1-2H3,(H,23,28)
InChIKeyJURONPCYDMCZCC-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.76
Rot. Bonds4

About N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide

N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide (PubChem CID 129276760) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide.

Molecular Properties

Compound NameN'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide
PubChem CID129276760
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide
SMILESCCN(CO)NC(=O)C1C=C2c3cccc4c3c(c3n4CCC3)CC2N(C)C1
InChIInChI=1S/C22H28N4O2/c1-3-25(13-27)23-22(28)14-10-16-15-6-4-7-19-21(15)17(11-20(16)24(2)12-14)18-8-5-9-26(18)19/h4,6-7,10,14,20,27H,3,5,8-9,11-13H2,1-2H3,(H,23,28)
InChIKeyJURONPCYDMCZCC-UHFFFAOYSA-N
XLogP1.76
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide with MolForge

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Related Compounds

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(9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
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1-[(6aR,9R)-5-bromo-9-(diethylcarbamoyl)-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-4-yl]ethyl 2,2-dimethylpropanoate
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CID 172577975
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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide?
The IUPAC name of N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide (CID 129276760) is N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide.
What is the SMILES notation for N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide?
The canonical SMILES for N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide is CCN(CO)NC(=O)C1C=C2c3cccc4c3c(c3n4CCC3)CC2N(C)C1.
What is the InChIKey of N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide?
The InChIKey is JURONPCYDMCZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-25(13-27)23-22(28)14-10-16-15-6-4-7-19-21(15)17(11-20(16)24(2)12-14)18-8-5-9-26(18)19/h4,6-7,10,14,20,27H,3,5,8-9,11-13H2,1-2H3,(H,23,28).
What are the key properties of N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide?
N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide has a molecular weight of 380.49 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N'-(hydroxymethyl)-16-methyl-6,16-diazapentacyclo[9.7.1.02,6.07,19.012,17]nonadeca-1,7,9,11(19),12-pentaene-14-carbohydrazide is sourced from PubChem (CID 129276760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).