N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine

C24H28ClN5 — CID 20780177

IUPACN-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine
SMILESCCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12)CC1CC1
InChIInChI=1S/C24H28ClN5/c1-5-28(13-18-8-9-18)14-21-17(4)27-24-29(21)20-7-6-10-26-23(20)30(24)22-16(3)11-15(2)12-19(22)25/h6-7,10-12,18H,5,8-9,13-14H2,1-4H3
InChIKeyPJQONEJPUMEPON-UHFFFAOYSA-N
MW421.98 g/mol
LogP5.48
Rot. Bonds6

About N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine

N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine (PubChem CID 20780177) has the molecular formula C24H28ClN5 and a molecular weight of 421.98 g/mol. Its IUPAC name is N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine.

Molecular Properties

Compound NameN-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine
PubChem CID20780177
Molecular FormulaC24H28ClN5
Molecular Weight421.98 g/mol
Exact Mass421.20
IUPAC NameN-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine
SMILESCCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12)CC1CC1
InChIInChI=1S/C24H28ClN5/c1-5-28(13-18-8-9-18)14-21-17(4)27-24-29(21)20-7-6-10-26-23(20)30(24)22-16(3)11-15(2)12-19(22)25/h6-7,10-12,18H,5,8-9,13-14H2,1-4H3
InChIKeyPJQONEJPUMEPON-UHFFFAOYSA-N
XLogP5.48
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.98
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine?
The IUPAC name of N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine (CID 20780177) is N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine.
What is the SMILES notation for N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine?
The canonical SMILES for N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine is CCN(Cc1c(C)nc2n(-c3c(C)cc(C)cc3Cl)c3ncccc3n12)CC1CC1.
What is the InChIKey of N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine?
The InChIKey is PJQONEJPUMEPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5/c1-5-28(13-18-8-9-18)14-21-17(4)27-24-29(21)20-7-6-10-26-23(20)30(24)22-16(3)11-15(2)12-19(22)25/h6-7,10-12,18H,5,8-9,13-14H2,1-4H3.
What are the key properties of N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine?
N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine has a molecular weight of 421.98 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2-chloro-4,6-dimethylphenyl)-4-methyl-2,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5,9,11-pentaen-3-yl]methyl]-N-(cyclopropylmethyl)ethanamine is sourced from PubChem (CID 20780177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).