8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine

C24H23ClN8O — CID 70241632

IUPAC8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
SMILESCCn1ncc2c3c(N)nnc(NCc4cccnc4)c3c(Cc3ccc(OC)c(Cl)c3)nc21
InChIInChI=1S/C24H23ClN8O/c1-3-33-24-16(13-29-33)20-21(18(30-24)10-14-6-7-19(34-2)17(25)9-14)23(32-31-22(20)26)28-12-15-5-4-8-27-11-15/h4-9,11,13H,3,10,12H2,1-2H3,(H2,26,31)(H,28,32)
InChIKeyGJYDOCBDPBEHEG-UHFFFAOYSA-N
MW474.96 g/mol
LogP4.24
Rot. Bonds7

About 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine

8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine (PubChem CID 70241632) has the molecular formula C24H23ClN8O and a molecular weight of 474.96 g/mol. Its IUPAC name is 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine.

Molecular Properties

Compound Name8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
PubChem CID70241632
Molecular FormulaC24H23ClN8O
Molecular Weight474.96 g/mol
Exact Mass474.17
IUPAC Name8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
SMILESCCn1ncc2c3c(N)nnc(NCc4cccnc4)c3c(Cc3ccc(OC)c(Cl)c3)nc21
InChIInChI=1S/C24H23ClN8O/c1-3-33-24-16(13-29-33)20-21(18(30-24)10-14-6-7-19(34-2)17(25)9-14)23(32-31-22(20)26)28-12-15-5-4-8-27-11-15/h4-9,11,13H,3,10,12H2,1-2H3,(H2,26,31)(H,28,32)
InChIKeyGJYDOCBDPBEHEG-UHFFFAOYSA-N
XLogP4.24
TPSA116.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine with MolForge

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Related Compounds

8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
CID 70241605
13-N-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
CID 20703348
13-N-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-[2-(4-methylpiperazin-1-yl)ethyl]-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
CID 20703457
methyl 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate
CID 20703429
1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone
CID 20703435
[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 20703436
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(1-pyridin-2-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238621
1-[2-methoxy-5-(pyridin-3-ylmethyl)phenyl]-N-methylmethanamine
CID 104736885
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
CID 163327985
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18348812
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997010
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-phenacylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18348804

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine?
The IUPAC name of 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine (CID 70241632) is 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine.
What is the SMILES notation for 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine?
The canonical SMILES for 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine is CCn1ncc2c3c(N)nnc(NCc4cccnc4)c3c(Cc3ccc(OC)c(Cl)c3)nc21.
What is the InChIKey of 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine?
The InChIKey is GJYDOCBDPBEHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8O/c1-3-33-24-16(13-29-33)20-21(18(30-24)10-14-6-7-19(34-2)17(25)9-14)23(32-31-22(20)26)28-12-15-5-4-8-27-11-15/h4-9,11,13H,3,10,12H2,1-2H3,(H2,26,31)(H,28,32).
What are the key properties of 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine?
8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine has a molecular weight of 474.96 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-3-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine is sourced from PubChem (CID 70241632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).