N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide

C16H20N6O2 — CID 123952793

IUPACN-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide
SMILESCOc1cc2c(cn1)-c1nc(C(=N/C(C)C)/N=C/N)cn1CCO2
InChIInChI=1S/C16H20N6O2/c1-10(2)20-15(19-9-17)12-8-22-4-5-24-13-6-14(23-3)18-7-11(13)16(22)21-12/h6-10H,4-5H2,1-3H3,(H2,17,19,20)
InChIKeyCZYGLEOQPBRYKV-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.49
Rot. Bonds3

About N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide

N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide (PubChem CID 123952793) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide
PubChem CID123952793
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC NameN-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide
SMILESCOc1cc2c(cn1)-c1nc(C(=N/C(C)C)/N=C/N)cn1CCO2
InChIInChI=1S/C16H20N6O2/c1-10(2)20-15(19-9-17)12-8-22-4-5-24-13-6-14(23-3)18-7-11(13)16(22)21-12/h6-10H,4-5H2,1-3H3,(H2,17,19,20)
InChIKeyCZYGLEOQPBRYKV-UHFFFAOYSA-N
XLogP1.49
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide with MolForge

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Related Compounds

2-[[4-(2-Propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]acetamide
CID 58204890
(2S)-2-[[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]propanamide
CID 58205017
2-Methyl-2-[[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]propanamide
CID 58204557
12-Methoxy-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 58204871
8-Ethyl-6-methoxy-3-methyl-8H-1,3a,7,8,9-pentaaza-dibenzo[e,h]azulene
CID 476263
1-(2-Methyl-4-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636275
(6R)-3-(3-fluoro-4-methoxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636289
N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1-pyridin-3-ylethanamine
CID 51086116
N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 118743312
(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane
CID 75536866
4-(2-{[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]oxy}hex-5-en-1-yl)-1,4-oxazepane
CID 56883696
7-[(6-methoxy-3-pyridinyl)methyl]-N-(2-phenoxyethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-3-carboxamide
CID 134810362

Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide?
The IUPAC name of N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide (CID 123952793) is N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide.
What is the SMILES notation for N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide?
The canonical SMILES for N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide is COc1cc2c(cn1)-c1nc(C(=N/C(C)C)/N=C/N)cn1CCO2.
What is the InChIKey of N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide?
The InChIKey is CZYGLEOQPBRYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-10(2)20-15(19-9-17)12-8-22-4-5-24-13-6-14(23-3)18-7-11(13)16(22)21-12/h6-10H,4-5H2,1-3H3,(H2,17,19,20).
What are the key properties of N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide?
N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide has a molecular weight of 328.38 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-12-methoxy-N'-propan-2-yl-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene-4-carboximidamide is sourced from PubChem (CID 123952793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).