N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine

C22H25N5 — CID 162652823

IUPACN,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine
SMILESCN(C)CCN1CC2c3ccccc3CCN2c2nc3ccccc3nc21
InChIInChI=1S/C22H25N5/c1-25(2)13-14-26-15-20-17-8-4-3-7-16(17)11-12-27(20)22-21(26)23-18-9-5-6-10-19(18)24-22/h3-10,20H,11-15H2,1-2H3
InChIKeyNDFMGZQKGXBBRP-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.12
Rot. Bonds3

About N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine

N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine (PubChem CID 162652823) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine
PubChem CID162652823
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC NameN,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine
SMILESCN(C)CCN1CC2c3ccccc3CCN2c2nc3ccccc3nc21
InChIInChI=1S/C22H25N5/c1-25(2)13-14-26-15-20-17-8-4-3-7-16(17)11-12-27(20)22-21(26)23-18-9-5-6-10-19(18)24-22/h3-10,20H,11-15H2,1-2H3
InChIKeyNDFMGZQKGXBBRP-UHFFFAOYSA-N
XLogP3.12
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine (CID 162652823) is N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine is CN(C)CCN1CC2c3ccccc3CCN2c2nc3ccccc3nc21.
What is the InChIKey of N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine?
The InChIKey is NDFMGZQKGXBBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5/c1-25(2)13-14-26-15-20-17-8-4-3-7-16(17)11-12-27(20)22-21(26)23-18-9-5-6-10-19(18)24-22/h3-10,20H,11-15H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine?
N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine has a molecular weight of 359.48 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15,17,19-octaen-12-yl)ethanamine is sourced from PubChem (CID 162652823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).