7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

C32H32N2O — CID 121342998

About 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (PubChem CID 121342998) has the molecular formula C32H32N2O and a molecular weight of 460.62 g/mol. Its IUPAC name is 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
• PubChem CID: 121342998
• Molecular Formula: C32H32N2O
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.25
• IUPAC Name: 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
• SMILES: Cc1ccc2c(oc3nc4c(cc32)-c2ccccc2C4(CC(C)C)CC(C)C)c1-c1ccccn1
• InChI: InChI=1S/C32H32N2O/c1-19(2)17-32(18-20(3)4)26-11-7-6-10-22(26)24-16-25-23-14-13-21(5)28(27-12-8-9-15-33-27)29(23)35-31(25)34-30(24)32/h6-16,19-20H,17-18H2,1-5H3
• InChIKey: AAHRLAKPUUBSAP-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

The IUPAC name of 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (CID 121342998) is 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.

What is the SMILES notation for 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

The canonical SMILES for 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is Cc1ccc2c(oc3nc4c(cc32)-c2ccccc2C4(CC(C)C)CC(C)C)c1-c1ccccn1.

What is the InChIKey of 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

The InChIKey is AAHRLAKPUUBSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O/c1-19(2)17-32(18-20(3)4)26-11-7-6-10-22(26)24-16-25-23-14-13-21(5)28(27-12-8-9-15-33-27)29(23)35-31(25)34-30(24)32/h6-16,19-20H,17-18H2,1-5H3.

What are the key properties of 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene has a molecular weight of 460.62 g/mol, XLogP of 8.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-14,14-bis(2-methylpropyl)-8-pyridin-2-yl-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 121342998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).