6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C27H33N7O — CID 14950958

IUPAC6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NC)nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)n1
InChIInChI=1S/C27H33N7O/c1-3-14-29-26-31-25(28-2)32-27(33-26)34-15-12-20(13-16-34)30-17-23-21-9-5-4-8-19(21)18-35-24-11-7-6-10-22(23)24/h3-11,20,23,30H,1,12-18H2,2H3,(H2,28,29,31,32,33)
InChIKeyCWQIVHIWDOWJRJ-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.79
Rot. Bonds8

About 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 14950958) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID14950958
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NC)nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)n1
InChIInChI=1S/C27H33N7O/c1-3-14-29-26-31-25(28-2)32-27(33-26)34-15-12-20(13-16-34)30-17-23-21-9-5-4-8-19(21)18-35-24-11-7-6-10-22(23)24/h3-11,20,23,30H,1,12-18H2,2H3,(H2,28,29,31,32,33)
InChIKeyCWQIVHIWDOWJRJ-UHFFFAOYSA-N
XLogP3.79
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 14950958) is 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NC)nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)n1.
What is the InChIKey of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is CWQIVHIWDOWJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-3-14-29-26-31-25(28-2)32-27(33-26)34-15-12-20(13-16-34)30-17-23-21-9-5-4-8-19(21)18-35-24-11-7-6-10-22(23)24/h3-11,20,23,30H,1,12-18H2,2H3,(H2,28,29,31,32,33).
What are the key properties of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 471.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-methyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14950958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).