12-[3-methoxy-5-[(1-methylpiperidin-4-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 70942407

IUPAC12-[3-methoxy-5-[(1-methylpiperidin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCOc1cc(CC2CCN(C)CC2)cc(-c2cnc3[nH]c4cnc(N)cc4c3c2)c1
InChIInChI=1S/C24H27N5O/c1-29-5-3-15(4-6-29)7-16-8-17(10-19(9-16)30-2)18-11-21-20-12-23(25)26-14-22(20)28-24(21)27-13-18/h8-15H,3-7H2,1-2H3,(H2,25,26)(H,27,28)
InChIKeyDKSSUHSTMAGFQP-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.25
Rot. Bonds4

About 12-[3-methoxy-5-[(1-methylpiperidin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine

12-[3-methoxy-5-[(1-methylpiperidin-4-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 70942407) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 12-[3-methoxy-5-[(1-methylpiperidin-4-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-[3-methoxy-5-[(1-methylpiperidin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
PubChem CID70942407
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name12-[3-methoxy-5-[(1-methylpiperidin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
SMILESCOc1cc(CC2CCN(C)CC2)cc(-c2cnc3[nH]c4cnc(N)cc4c3c2)c1
InChIInChI=1S/C24H27N5O/c1-29-5-3-15(4-6-29)7-16-8-17(10-19(9-16)30-2)18-11-21-20-12-23(25)26-14-22(20)28-24(21)27-13-18/h8-15H,3-7H2,1-2H3,(H2,25,26)(H,27,28)
InChIKeyDKSSUHSTMAGFQP-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 12-[3-methoxy-5-[(1-methylpiperidin-4-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

12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942423
12-[4-(8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942307
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
12-[(1-methylpiperidin-4-yl)methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266586
12-[3,5-diethyl-4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942293
12-[3-(1-methylpiperidin-4-yl)oxyphenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266591
12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 163924449
4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-ol
CID 70942309
O-[8-[[4-(4-amino-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl] imidazole-1-carbothioate
CID 89120753
12-[4-(trifluoromethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942381
12-(5-methoxy-3-pyridinyl)-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942449
12-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942409

Frequently Asked Questions

What is the IUPAC name of 12-[3-methoxy-5-[(1-methylpiperidin-4-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-[3-methoxy-5-[(1-methylpiperidin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine (CID 70942407) is 12-[3-methoxy-5-[(1-methylpiperidin-4-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-[3-methoxy-5-[(1-methylpiperidin-4-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-[3-methoxy-5-[(1-methylpiperidin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine is COc1cc(CC2CCN(C)CC2)cc(-c2cnc3[nH]c4cnc(N)cc4c3c2)c1.
What is the InChIKey of 12-[3-methoxy-5-[(1-methylpiperidin-4-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 DKSSUHSTMAGFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-29-5-3-15(4-6-29)7-16-8-17(10-19(9-16)30-2)18-11-21-20-12-23(25)26-14-22(20)28-24(21)27-13-18/h8-15H,3-7H2,1-2H3,(H2,25,26)(H,27,28).
What are the key properties of 12-[3-methoxy-5-[(1-methylpiperidin-4-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine?
12-[3-methoxy-5-[(1-methylpiperidin-4-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 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-methoxy-5-[(1-methylpiperidin-4-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 70942407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).