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

C29H35N7O — CID 14950949

IUPAC6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)n1
InChIInChI=1S/C29H35N7O/c1-3-15-30-27-33-28(31-16-4-2)35-29(34-27)36-17-13-22(14-18-36)32-19-25-23-10-6-5-9-21(23)20-37-26-12-8-7-11-24(25)26/h3-12,22,25,32H,1-2,13-20H2,(H2,30,31,33,34,35)
InChIKeyZVRXLOKSPOXZHR-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.35
Rot. Bonds10

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

6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (PubChem CID 14950949) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-2-N,4-N-bis(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]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
PubChem CID14950949
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)n1
InChIInChI=1S/C29H35N7O/c1-3-15-30-27-33-28(31-16-4-2)35-29(34-27)36-17-13-22(14-18-36)32-19-25-23-10-6-5-9-21(23)20-37-26-12-8-7-11-24(25)26/h3-12,22,25,32H,1-2,13-20H2,(H2,30,31,33,34,35)
InChIKeyZVRXLOKSPOXZHR-UHFFFAOYSA-N
XLogP4.35
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-2-N,4-N-bis(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]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (CID 14950949) is 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-2-N,4-N-bis(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]-2-N,4-N-bis(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]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCC=C)nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)n1.
What is the InChIKey of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZVRXLOKSPOXZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-3-15-30-27-33-28(31-16-4-2)35-29(34-27)36-17-13-22(14-18-36)32-19-25-23-10-6-5-9-21(23)20-37-26-12-8-7-11-24(25)26/h3-12,22,25,32H,1-2,13-20H2,(H2,30,31,33,34,35).
What are the key properties of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 497.65 g/mol, XLogP of 4.35, 10 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]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14950949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).