2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

C31H35N7O — CID 10649667

IUPAC2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C31H35N7O/c1-3-15-32-29-28-30(38(16-4-2)21-34-28)36-31(35-29)37-17-13-23(14-18-37)33-19-26-24-10-6-5-9-22(24)20-39-27-12-8-7-11-25(26)27/h3-12,21,23,26,33H,1-2,13-20H2,(H,32,35,36)
InChIKeyOKMJCAKATGKSFX-UHFFFAOYSA-N
MW521.67 g/mol
LogP4.89
Rot. Bonds9

About 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine

2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (PubChem CID 10649667) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.

Molecular Properties

Compound Name2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
PubChem CID10649667
Molecular FormulaC31H35N7O
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Name2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C31H35N7O/c1-3-15-32-29-28-30(38(16-4-2)21-34-28)36-31(35-29)37-17-13-23(14-18-37)33-19-26-24-10-6-5-9-22(24)20-39-27-12-8-7-11-25(26)27/h3-12,21,23,26,33H,1-2,13-20H2,(H,32,35,36)
InChIKeyOKMJCAKATGKSFX-UHFFFAOYSA-N
XLogP4.89
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
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 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The IUPAC name of 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (CID 10649667) is 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.
What is the SMILES notation for 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The canonical SMILES for 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is C=CCNc1nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C.
What is the InChIKey of 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The InChIKey is OKMJCAKATGKSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-3-15-32-29-28-30(38(16-4-2)21-34-28)36-31(35-29)37-17-13-23(14-18-37)33-19-26-24-10-6-5-9-22(24)20-39-27-12-8-7-11-25(26)27/h3-12,21,23,26,33H,1-2,13-20H2,(H,32,35,36).
What are the key properties of 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine has a molecular weight of 521.67 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is sourced from PubChem (CID 10649667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).