3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one

C28H28N2O3 — CID 150489139

About 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one

3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one (PubChem CID 150489139) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one.

Molecular Properties

• Compound Name: 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
• PubChem CID: 150489139
• Molecular Formula: C28H28N2O3
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.21
• IUPAC Name: 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
• SMILES: Cc1cccc2c1Cc1c-2c2c(c3c4cc(OC(C)C)ccc4n(CCCO)c13)CNC2=O
• InChI: InChI=1S/C28H28N2O3/c1-15(2)33-17-8-9-23-20(12-17)25-22-14-29-28(32)26(22)24-18-7-4-6-16(3)19(18)13-21(24)27(25)30(23)10-5-11-31/h4,6-9,12,15,31H,5,10-11,13-14H2,1-3H3,(H,29,32)
• InChIKey: HVKQUWAASPGWTL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 63.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?

The IUPAC name of 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one (CID 150489139) is 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one.

What is the SMILES notation for 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?

The canonical SMILES for 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one is Cc1cccc2c1Cc1c-2c2c(c3c4cc(OC(C)C)ccc4n(CCCO)c13)CNC2=O.

What is the InChIKey of 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?

The InChIKey is HVKQUWAASPGWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-15(2)33-17-8-9-23-20(12-17)25-22-14-29-28(32)26(22)24-18-7-4-6-16(3)19(18)13-21(24)27(25)30(23)10-5-11-31/h4,6-9,12,15,31H,5,10-11,13-14H2,1-3H3,(H,29,32).

What are the key properties of 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?

3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one has a molecular weight of 440.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxypropyl)-21-methyl-7-propan-2-yloxy-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one is sourced from PubChem (CID 150489139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).