11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

C26H31N5 — CID 160556515

IUPAC11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1cnc2c(c1)Cc1nc(Cc3ccccc3)nc(NCCCN3CCCCC3)c1-2
InChIInChI=1S/C26H31N5/c1-19-15-21-17-22-24(25(21)28-18-19)26(27-11-8-14-31-12-6-3-7-13-31)30-23(29-22)16-20-9-4-2-5-10-20/h2,4-5,9-10,15,18H,3,6-8,11-14,16-17H2,1H3,(H,27,29,30)
InChIKeyZWAARPWJMYVVQN-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.63
Rot. Bonds7

About 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine

11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (PubChem CID 160556515) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.

Molecular Properties

Compound Name11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
PubChem CID160556515
Molecular FormulaC26H31N5
Molecular Weight413.57 g/mol
Exact Mass413.26
IUPAC Name11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
SMILESCc1cnc2c(c1)Cc1nc(Cc3ccccc3)nc(NCCCN3CCCCC3)c1-2
InChIInChI=1S/C26H31N5/c1-19-15-21-17-22-24(25(21)28-18-19)26(27-11-8-14-31-12-6-3-7-13-31)30-23(29-22)16-20-9-4-2-5-10-20/h2,4-5,9-10,15,18H,3,6-8,11-14,16-17H2,1H3,(H,27,29,30)
InChIKeyZWAARPWJMYVVQN-UHFFFAOYSA-N
XLogP4.63
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine with MolForge

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Related Compounds

7-methyl-2-(naphthalen-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 159626125
2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 160802541
7-methyl-2-[(3-methylphenyl)methyl]-N-(3-piperidin-1-ylpropyl)-7,9-dihydro-6H-indeno[2,1-d]pyrimidin-4-amine
CID 157288816
5-methyl-13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 158697291
2-benzyl-7-methyl-N-(2-morpholin-4-ylethyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 159854671
3-benzyl-7-methyl-N-(3-piperidin-1-ylpropyl)-5H-indeno[1,2-c]pyridin-1-amine;carbon dioxide
CID 158220237
1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
CID 149273487
1-[2-(1-phenylethyl)-4-(3-piperidin-1-ylpropylamino)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
CID 148526543
2-amino-5-(2-methyltetrazol-5-yl)-3H-indene-1-carboxamide;2-benzyl-7-(2-methyltetrazol-5-yl)-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine;methyl 2-phenylacetate;3-piperidin-1-ylpropan-1-amine
CID 160530165
5-methyl-2-N-(4-pyrrolidin-1-ylbutyl)pyridine-2,3-diamine
CID 82057653
1-[3-[(2-benzyl-7-methyl-9H-indeno[2,1-d]pyrimidin-4-yl)amino]propyl-methylamino]-3-phenylmethoxypropan-2-ol
CID 158695776
2-methyl-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10859009

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The IUPAC name of 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine (CID 160556515) is 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine.
What is the SMILES notation for 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The canonical SMILES for 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is Cc1cnc2c(c1)Cc1nc(Cc3ccccc3)nc(NCCCN3CCCCC3)c1-2.
What is the InChIKey of 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
The InChIKey is ZWAARPWJMYVVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5/c1-19-15-21-17-22-24(25(21)28-18-19)26(27-11-8-14-31-12-6-3-7-13-31)30-23(29-22)16-20-9-4-2-5-10-20/h2,4-5,9-10,15,18H,3,6-8,11-14,16-17H2,1H3,(H,27,29,30).
What are the key properties of 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine?
11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine has a molecular weight of 413.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine is sourced from PubChem (CID 160556515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).