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

C30H33N7O — CID 10791732

IUPAC2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(NC3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C30H33N7O/c1-3-15-31-28-27-29(37(16-4-2)20-32-27)35-30(34-28)36-17-13-22(14-18-36)33-26-23-10-6-5-9-21(23)19-38-25-12-8-7-11-24(25)26/h3-12,20,22,26,33H,1-2,13-19H2,(H,31,34,35)
InChIKeyZZUINDNCFCBQEP-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.85
Rot. Bonds8

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

2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (PubChem CID 10791732) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine.

Molecular Properties

Compound Name2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
PubChem CID10791732
Molecular FormulaC30H33N7O
Molecular Weight507.64 g/mol
Exact Mass507.27
IUPAC Name2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(N2CCC(NC3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C
InChIInChI=1S/C30H33N7O/c1-3-15-31-28-27-29(37(16-4-2)20-32-27)35-30(34-28)36-17-13-22(14-18-36)33-26-23-10-6-5-9-21(23)19-38-25-12-8-7-11-24(25)26/h3-12,20,22,26,33H,1-2,13-19H2,(H,31,34,35)
InChIKeyZZUINDNCFCBQEP-UHFFFAOYSA-N
XLogP4.85
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.85
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-ylamino)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-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine (CID 10791732) is 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylamino)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-ylamino)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-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is C=CCNc1nc(N2CCC(NC3c4ccccc4COc4ccccc43)CC2)nc2c1ncn2CC=C.
What is the InChIKey of 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
The InChIKey is ZZUINDNCFCBQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O/c1-3-15-31-28-27-29(37(16-4-2)20-32-27)35-30(34-28)36-17-13-22(14-18-36)33-26-23-10-6-5-9-21(23)19-38-25-12-8-7-11-24(25)26/h3-12,20,22,26,33H,1-2,13-19H2,(H,31,34,35).
What are the key properties of 2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine?
2-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine has a molecular weight of 507.64 g/mol, XLogP of 4.85, 8 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-ylamino)piperidin-1-yl]-N,9-bis(prop-2-enyl)purin-6-amine is sourced from PubChem (CID 10791732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).