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

C25H32ClN9O — CID 20703457

IUPAC13-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
SMILESCCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(NCCN4CCN(C)CC4)c3cnc21
InChIInChI=1S/C25H32ClN9O/c1-4-35-25-19(16-30-35)22-18(15-29-25)23(27-7-8-34-11-9-33(2)10-12-34)31-32-24(22)28-14-17-5-6-21(36-3)20(26)13-17/h5-6,13,15-16H,4,7-12,14H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyQYSWRWCEVDTYPJ-UHFFFAOYSA-N
MW510.05 g/mol
LogP3.33
Rot. Bonds9

About 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

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 (PubChem CID 20703457) has the molecular formula C25H32ClN9O and a molecular weight of 510.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID20703457
Molecular FormulaC25H32ClN9O
Molecular Weight510.05 g/mol
Exact Mass509.24
IUPAC Name13-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
SMILESCCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(NCCN4CCN(C)CC4)c3cnc21
InChIInChI=1S/C25H32ClN9O/c1-4-35-25-19(16-30-35)22-18(15-29-25)23(27-7-8-34-11-9-33(2)10-12-34)31-32-24(22)28-14-17-5-6-21(36-3)20(26)13-17/h5-6,13,15-16H,4,7-12,14H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyQYSWRWCEVDTYPJ-UHFFFAOYSA-N
XLogP3.33
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.05
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
[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
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-(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
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
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18348812
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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(NCCN4CCN(C)CC4)c3cnc21.
What is the InChIKey of 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?
The InChIKey is QYSWRWCEVDTYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN9O/c1-4-35-25-19(16-30-35)22-18(15-29-25)23(27-7-8-34-11-9-33(2)10-12-34)31-32-24(22)28-14-17-5-6-21(36-3)20(26)13-17/h5-6,13,15-16H,4,7-12,14H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 510.05 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20703457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).