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]piperidin-4-ol

C23H26ClN7O2 — CID 10983515

IUPAC1-[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]piperidin-4-ol
SMILESCCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCC(O)CC4)c3cnc21
InChIInChI=1S/C23H26ClN7O2/c1-3-31-22-17(13-27-31)20-16(12-26-22)23(30-8-6-15(32)7-9-30)29-28-21(20)25-11-14-4-5-19(33-2)18(24)10-14/h4-5,10,12-13,15,32H,3,6-9,11H2,1-2H3,(H,25,28)
InChIKeyLVADNLBOQANUDA-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.63
Rot. Bonds6

About 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]piperidin-4-ol

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]piperidin-4-ol (PubChem CID 10983515) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 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]piperidin-4-ol.

Molecular Properties

Compound Name1-[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]piperidin-4-ol
PubChem CID10983515
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name1-[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]piperidin-4-ol
SMILESCCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCC(O)CC4)c3cnc21
InChIInChI=1S/C23H26ClN7O2/c1-3-31-22-17(13-27-31)20-16(12-26-22)23(30-8-6-15(32)7-9-30)29-28-21(20)25-11-14-4-5-19(33-2)18(24)10-14/h4-5,10,12-13,15,32H,3,6-9,11H2,1-2H3,(H,25,28)
InChIKeyLVADNLBOQANUDA-UHFFFAOYSA-N
XLogP3.63
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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]piperidin-4-ol with MolForge

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Related Compounds

13-N-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-10-N-(pyridin-4-ylmethyl)-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
CID 9956576
1-[9-(3-Chloro-4-methoxy-benzylamino)-3-ethyl-3H-2,3,4,7,8-pentaaza-cyclopenta[a]naphthalen-6-yl]-piperidine-4-carboxylic acid
CID 10973079
{4-[(4-methoxybenzyl)amino]-1-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl}methanol
CID 1485411
4-(3-(3-chlorobenzyl)-3,4-dihydro-5-oxa-1,2,2a1-triazaacenaphthylen-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyridin-2-amine
CID 118146466
2-(3-Aminopyrazolo[5,4-b]pyridin-1-yl)-1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]ethanol
CID 68556936
4-[6-[3-Chloro-4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117602419
6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414195
6-N-(2-aminoethyl)-4-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414650
6-N-(2-aminoethyl)-4-N-[1-(3-chloro-4-methoxyphenyl)ethyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414707
6-N-(2-amino-2-methylpropyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155428819
8-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-12-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 118115186
(2R,6S)-4-[[8-[(3-chloro-4-ethoxy-5-fluorophenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-12-yl]methyl]-2,6-dimethylmorpholine
CID 118115574

Frequently Asked Questions

What is the IUPAC name of 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]piperidin-4-ol?
The IUPAC name of 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]piperidin-4-ol (CID 10983515) is 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]piperidin-4-ol.
What is the SMILES notation for 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]piperidin-4-ol?
The canonical SMILES for 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]piperidin-4-ol is CCn1ncc2c3c(NCc4ccc(OC)c(Cl)c4)nnc(N4CCC(O)CC4)c3cnc21.
What is the InChIKey of 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]piperidin-4-ol?
The InChIKey is LVADNLBOQANUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-3-31-22-17(13-27-31)20-16(12-26-22)23(30-8-6-15(32)7-9-30)29-28-21(20)25-11-14-4-5-19(33-2)18(24)10-14/h4-5,10,12-13,15,32H,3,6-9,11H2,1-2H3,(H,25,28).
What are the key properties of 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]piperidin-4-ol?
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]piperidin-4-ol has a molecular weight of 467.96 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]piperidin-4-ol is sourced from PubChem (CID 10983515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).