N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide

C21H27N7O — CID 175972297

IUPACN'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide
SMILESCC(C)C(N)=NOCc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C21H27N7O/c1-13(2)20(23)27-29-12-18-26-17-11-25-21-16(8-10-24-21)19(17)28(18)15-5-3-14(4-6-15)7-9-22/h8,10-11,13-15H,3-7,12H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyOXLBSESIFRCVKM-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.00
Rot. Bonds6

About N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide

N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide (PubChem CID 175972297) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide
PubChem CID175972297
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC NameN'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide
SMILESCC(C)C(N)=NOCc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C21H27N7O/c1-13(2)20(23)27-29-12-18-26-17-11-25-21-16(8-10-24-21)19(17)28(18)15-5-3-14(4-6-15)7-9-22/h8,10-11,13-15H,3-7,12H2,1-2H3,(H2,23,27)(H,24,25)
InChIKeyOXLBSESIFRCVKM-UHFFFAOYSA-N
XLogP4.00
TPSA117.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide?
The IUPAC name of N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide (CID 175972297) is N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide.
What is the SMILES notation for N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide?
The canonical SMILES for N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide is CC(C)C(N)=NOCc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1.
What is the InChIKey of N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide?
The InChIKey is OXLBSESIFRCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-13(2)20(23)27-29-12-18-26-17-11-25-21-16(8-10-24-21)19(17)28(18)15-5-3-14(4-6-15)7-9-22/h8,10-11,13-15H,3-7,12H2,1-2H3,(H2,23,27)(H,24,25).
What are the key properties of N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide?
N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide has a molecular weight of 393.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide is sourced from PubChem (CID 175972297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).