N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine

C22H29N3O2 — CID 110067292

IUPACN-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
SMILESCC(C)CN/C1=N\CCCCCCOc2ccccc2Oc2ncccc21
InChIInChI=1S/C22H29N3O2/c1-17(2)16-25-21-18-10-9-14-24-22(18)27-20-12-6-5-11-19(20)26-15-8-4-3-7-13-23-21/h5-6,9-12,14,17H,3-4,7-8,13,15-16H2,1-2H3,(H,23,25)
InChIKeyWXZOKKRHYCYKPI-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.82
Rot. Bonds2

About N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine

N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine (PubChem CID 110067292) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
PubChem CID110067292
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC NameN-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
SMILESCC(C)CN/C1=N\CCCCCCOc2ccccc2Oc2ncccc21
InChIInChI=1S/C22H29N3O2/c1-17(2)16-25-21-18-10-9-14-24-22(18)27-20-12-6-5-11-19(20)26-15-8-4-3-7-13-23-21/h5-6,9-12,14,17H,3-4,7-8,13,15-16H2,1-2H3,(H,23,25)
InChIKeyWXZOKKRHYCYKPI-UHFFFAOYSA-N
XLogP4.82
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
The IUPAC name of N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine (CID 110067292) is N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine.
What is the SMILES notation for N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
The canonical SMILES for N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine is CC(C)CN/C1=N\CCCCCCOc2ccccc2Oc2ncccc21.
What is the InChIKey of N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
The InChIKey is WXZOKKRHYCYKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-17(2)16-25-21-18-10-9-14-24-22(18)27-20-12-6-5-11-19(20)26-15-8-4-3-7-13-23-21/h5-6,9-12,14,17H,3-4,7-8,13,15-16H2,1-2H3,(H,23,25).
What are the key properties of N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine?
N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine has a molecular weight of 367.49 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine is sourced from PubChem (CID 110067292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).