6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone

C40H46N6O2 — CID 176977625

About 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone

6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone (PubChem CID 176977625) has the molecular formula C40H46N6O2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone
• PubChem CID: 176977625
• Molecular Formula: C40H46N6O2
• Molecular Weight: 642.85 g/mol
• Exact Mass: 642.37
• IUPAC Name: 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone
• SMILES: CN1CC(C(=O)N2CCCCC2)C=C2c3cccc4ccn(c34)CC21.O=C(C1C=C2c3cccc4ccn(c34)CC2NC1)N1CCCC1
• InChI: InChI=1S/C21H25N3O.C19H21N3O/c1-22-13-16(21(25)23-9-3-2-4-10-23)12-18-17-7-5-6-15-8-11-24(20(15)17)14-19(18)22;23-19(21-7-1-2-8-21)14-10-16-15-5-3-4-13-6-9-22(18(13)15)12-17(16)20-11-14/h5-8,11-12,16,19H,2-4,9-10,13-14H2,1H3;3-6,9-10,14,17,20H,1-2,7-8,11-12H2
• InChIKey: PBAMFONACUYQNY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 65.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.85
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone?

The IUPAC name of 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone (CID 176977625) is 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone.

What is the SMILES notation for 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone?

The canonical SMILES for 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone is CN1CC(C(=O)N2CCCCC2)C=C2c3cccc4ccn(c34)CC21.O=C(C1C=C2c3cccc4ccn(c34)CC2NC1)N1CCCC1.

What is the InChIKey of 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone?

The InChIKey is PBAMFONACUYQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O.C19H21N3O/c1-22-13-16(21(25)23-9-3-2-4-10-23)12-18-17-7-5-6-15-8-11-24(20(15)17)14-19(18)22;23-19(21-7-1-2-8-21)14-10-16-15-5-3-4-13-6-9-22(18(13)15)12-17(16)20-11-14/h5-8,11-12,16,19H,2-4,9-10,13-14H2,1H3;3-6,9-10,14,17,20H,1-2,7-8,11-12H2.

What are the key properties of 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone?

6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone has a molecular weight of 642.85 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl(pyrrolidin-1-yl)methanone;(6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 176977625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).