N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine

C22H27N5O — CID 11588927

IUPACN-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
SMILESCCc1cc(OC)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC
InChIInChI=1S/C22H27N5O/c1-5-15-14-17(28-4)8-9-19(15)24-21-18-11-13-26(16(6-2)7-3)22(18)27-20(25-21)10-12-23-27/h8-14,16H,5-7H2,1-4H3,(H,24,25)
InChIKeyJWJSWPQPNAEHNQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP5.36
Rot. Bonds7

About N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine

N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine (PubChem CID 11588927) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine.

Molecular Properties

Compound NameN-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
PubChem CID11588927
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC NameN-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine
SMILESCCc1cc(OC)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC
InChIInChI=1S/C22H27N5O/c1-5-15-14-17(28-4)8-9-19(15)24-21-18-11-13-26(16(6-2)7-3)22(18)27-20(25-21)10-12-23-27/h8-14,16H,5-7H2,1-4H3,(H,24,25)
InChIKeyJWJSWPQPNAEHNQ-UHFFFAOYSA-N
XLogP5.36
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine?
The IUPAC name of N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine (CID 11588927) is N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine.
What is the SMILES notation for N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine?
The canonical SMILES for N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine is CCc1cc(OC)ccc1Nc1nc2ccnn2c2c1ccn2C(CC)CC.
What is the InChIKey of N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine?
The InChIKey is JWJSWPQPNAEHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-5-15-14-17(28-4)8-9-19(15)24-21-18-11-13-26(16(6-2)7-3)22(18)27-20(25-21)10-12-23-27/h8-14,16H,5-7H2,1-4H3,(H,24,25).
What are the key properties of N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine?
N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine has a molecular weight of 377.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-4-methoxyphenyl)-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-amine is sourced from PubChem (CID 11588927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).