1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one

C24H33N3O — CID 118516640

About 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one

1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one (PubChem CID 118516640) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one
• PubChem CID: 118516640
• Molecular Formula: C24H33N3O
• Molecular Weight: 379.55 g/mol
• Exact Mass: 379.26
• IUPAC Name: 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one
• SMILES: CCCC1CC2CN3CCc4c([nH]c5ccc(CC(C)=O)cc45)C(CN)(C2)C13
• InChI: InChI=1S/C24H33N3O/c1-3-4-18-10-17-12-24(14-25)22-19(7-8-27(13-17)23(18)24)20-11-16(9-15(2)28)5-6-21(20)26-22/h5-6,11,17-18,23,26H,3-4,7-10,12-14,25H2,1-2H3
• InChIKey: WEPLRHGWKCMGBO-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 62.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one?

The IUPAC name of 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one (CID 118516640) is 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one.

What is the SMILES notation for 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one?

The canonical SMILES for 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one is CCCC1CC2CN3CCc4c([nH]c5ccc(CC(C)=O)cc45)C(CN)(C2)C13.

What is the InChIKey of 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one?

The InChIKey is WEPLRHGWKCMGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c1-3-4-18-10-17-12-24(14-25)22-19(7-8-27(13-17)23(18)24)20-11-16(9-15(2)28)5-6-21(20)26-22/h5-6,11,17-18,23,26H,3-4,7-10,12-14,25H2,1-2H3.

What are the key properties of 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one?

1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one has a molecular weight of 379.55 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(aminomethyl)-17-propyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]propan-2-one is sourced from PubChem (CID 118516640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).