12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

C24H27N5O — CID 70942416

IUPAC12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCOC1(C)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(N)cc5c4c3)cc2)CC1
InChIInChI=1S/C24H27N5O/c1-24(30-2)7-9-29(10-8-24)15-16-3-5-17(6-4-16)18-11-20-19-12-22(25)26-14-21(19)28-23(20)27-13-18/h3-6,11-14H,7-10,15H2,1-2H3,(H2,25,26)(H,27,28)
InChIKeySHQMHGVNKYAMKT-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.36
Rot. Bonds4

About 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (PubChem CID 70942416) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.

Molecular Properties

Compound Name12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942416
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCOC1(C)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(N)cc5c4c3)cc2)CC1
InChIInChI=1S/C24H27N5O/c1-24(30-2)7-9-29(10-8-24)15-16-3-5-17(6-4-16)18-11-20-19-12-22(25)26-14-21(19)28-23(20)27-13-18/h3-6,11-14H,7-10,15H2,1-2H3,(H2,25,26)(H,27,28)
InChIKeySHQMHGVNKYAMKT-UHFFFAOYSA-N
XLogP4.36
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine with MolForge

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Related Compounds

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CID 1530
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CID 16659285
Miransertib
CID 53262401
6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
(alphaS)-7-Fluoro-alpha-methyl-N-9H-purin-6-yl-2-(2-pyridinyl)-3-quinolinemethanamine
CID 68947304
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
3-(4-(4-Fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl)propan-1-ol
CID 132496692
N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
CID 133082038
2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole
CID 2813100
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The IUPAC name of 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942416) is 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine.
What is the SMILES notation for 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The canonical SMILES for 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is COC1(C)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(N)cc5c4c3)cc2)CC1.
What is the InChIKey of 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
The InChIKey is SHQMHGVNKYAMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-24(30-2)7-9-29(10-8-24)15-16-3-5-17(6-4-16)18-11-20-19-12-22(25)26-14-21(19)28-23(20)27-13-18/h3-6,11-14H,7-10,15H2,1-2H3,(H2,25,26)(H,27,28).
What are the key properties of 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine has a molecular weight of 401.51 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is sourced from PubChem (CID 70942416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).