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

C18H18ClN7O — CID 20703348

IUPAC13-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
SMILESCCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N)c3cnc21
InChIInChI=1S/C18H18ClN7O/c1-3-26-18-12(9-23-26)15-11(8-22-18)16(20)24-25-17(15)21-7-10-4-5-14(27-2)13(19)6-10/h4-6,8-9H,3,7H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeySATGZSAJYAUGDP-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.25
Rot. Bonds5

About 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

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 (PubChem CID 20703348) has the molecular formula C18H18ClN7O and a molecular weight of 383.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID20703348
Molecular FormulaC18H18ClN7O
Molecular Weight383.84 g/mol
Exact Mass383.13
IUPAC Name13-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
SMILESCCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N)c3cnc21
InChIInChI=1S/C18H18ClN7O/c1-3-26-18-12(9-23-26)15-11(8-22-18)16(20)24-25-17(15)21-7-10-4-5-14(27-2)13(19)6-10/h4-6,8-9H,3,7H2,1-2H3,(H2,20,24)(H,21,25)
InChIKeySATGZSAJYAUGDP-UHFFFAOYSA-N
XLogP3.25
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
[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]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18348812
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(3-hydroxypropyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70239856
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70239271
methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate
CID 139920790
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-phenacylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18348804
1-[1-[13-[(3-chloro-4-methylphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazol-4-yl]ethanone
CID 58300645

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N)c3cnc21.
What is the InChIKey of 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?
The InChIKey is SATGZSAJYAUGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O/c1-3-26-18-12(9-23-26)15-11(8-22-18)16(20)24-25-17(15)21-7-10-4-5-14(27-2)13(19)6-10/h4-6,8-9H,3,7H2,1-2H3,(H2,20,24)(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 383.84 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20703348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).