20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one

C38H33N3O3 — CID 58787546

IUPAC20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
SMILESCOc1ccc2c(c1)CCc1c-2c2c(c3c4cc(-c5ccccn5)ccc4n(CCCOCc4ccccc4)c13)CNC2=O
InChIInChI=1S/C38H33N3O3/c1-43-27-13-15-28-25(20-27)11-14-29-34(28)36-31(22-40-38(36)42)35-30-21-26(32-10-5-6-17-39-32)12-16-33(30)41(37(29)35)18-7-19-44-23-24-8-3-2-4-9-24/h2-6,8-10,12-13,15-17,20-21H,7,11,14,18-19,22-23H2,1H3,(H,40,42)
InChIKeyOMEQQGMRLXDVED-UHFFFAOYSA-N
MW579.70 g/mol
LogP7.48
Rot. Bonds8

About 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one

20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one (PubChem CID 58787546) has the molecular formula C38H33N3O3 and a molecular weight of 579.70 g/mol. Its IUPAC name is 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one.

Molecular Properties

Compound Name20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
PubChem CID58787546
Molecular FormulaC38H33N3O3
Molecular Weight579.70 g/mol
Exact Mass579.25
IUPAC Name20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
SMILESCOc1ccc2c(c1)CCc1c-2c2c(c3c4cc(-c5ccccn5)ccc4n(CCCOCc4ccccc4)c13)CNC2=O
InChIInChI=1S/C38H33N3O3/c1-43-27-13-15-28-25(20-27)11-14-29-34(28)36-31(22-40-38(36)42)35-30-21-26(32-10-5-6-17-39-32)12-16-33(30)41(37(29)35)18-7-19-44-23-24-8-3-2-4-9-24/h2-6,8-10,12-13,15-17,20-21H,7,11,14,18-19,22-23H2,1H3,(H,40,42)
InChIKeyOMEQQGMRLXDVED-UHFFFAOYSA-N
XLogP7.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one?
The IUPAC name of 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one (CID 58787546) is 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one.
What is the SMILES notation for 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one?
The canonical SMILES for 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one is COc1ccc2c(c1)CCc1c-2c2c(c3c4cc(-c5ccccn5)ccc4n(CCCOCc4ccccc4)c13)CNC2=O.
What is the InChIKey of 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one?
The InChIKey is OMEQQGMRLXDVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O3/c1-43-27-13-15-28-25(20-27)11-14-29-34(28)36-31(22-40-38(36)42)35-30-21-26(32-10-5-6-17-39-32)12-16-33(30)41(37(29)35)18-7-19-44-23-24-8-3-2-4-9-24/h2-6,8-10,12-13,15-17,20-21H,7,11,14,18-19,22-23H2,1H3,(H,40,42).
What are the key properties of 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one?
20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one has a molecular weight of 579.70 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methoxy-3-(3-phenylmethoxypropyl)-7-pyridin-2-yl-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one is sourced from PubChem (CID 58787546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).