N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine

C23H27N5 — CID 162650529

IUPACN-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine
SMILESCCN(CC)Cc1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3
InChIInChI=1S/C23H27N5/c1-3-27(4-2)15-16-9-10-19-20(13-16)26-23-22(25-19)24-14-21-18-8-6-5-7-17(18)11-12-28(21)23/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,24,25)
InChIKeySRVCWSQWAMPVQN-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.00
Rot. Bonds4

About N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine

N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine (PubChem CID 162650529) has the molecular formula C23H27N5 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine
PubChem CID162650529
Molecular FormulaC23H27N5
Molecular Weight373.50 g/mol
Exact Mass373.23
IUPAC NameN-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine
SMILESCCN(CC)Cc1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3
InChIInChI=1S/C23H27N5/c1-3-27(4-2)15-16-9-10-19-20(13-16)26-23-22(25-19)24-14-21-18-8-6-5-7-17(18)11-12-28(21)23/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,24,25)
InChIKeySRVCWSQWAMPVQN-UHFFFAOYSA-N
XLogP4.00
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine?
The IUPAC name of N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine (CID 162650529) is N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine.
What is the SMILES notation for N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine?
The canonical SMILES for N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine is CCN(CC)Cc1ccc2nc3c(nc2c1)N1CCc2ccccc2C1CN3.
What is the InChIKey of N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine?
The InChIKey is SRVCWSQWAMPVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5/c1-3-27(4-2)15-16-9-10-19-20(13-16)26-23-22(25-19)24-14-21-18-8-6-5-7-17(18)11-12-28(21)23/h5-10,13,21H,3-4,11-12,14-15H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine?
N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine has a molecular weight of 373.50 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaen-6-ylmethyl)ethanamine is sourced from PubChem (CID 162650529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).