3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

C33H30N2O4 — CID 24967374

IUPAC3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
SMILESO=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(OCCOCc3ccccc3)ccc2-1
InChIInChI=1S/C33H30N2O4/c36-15-14-35-28-9-5-4-8-25(28)30-27-19-34-33(37)31(27)29-24-13-11-23(18-22(24)10-12-26(29)32(30)35)39-17-16-38-20-21-6-2-1-3-7-21/h1-9,11,13,18,36H,10,12,14-17,19-20H2,(H,34,37)
InChIKeyQNXQOVMDEMRTDA-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.39
Rot. Bonds8

About 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one

3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one (PubChem CID 24967374) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
PubChem CID24967374
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one
SMILESO=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(OCCOCc3ccccc3)ccc2-1
InChIInChI=1S/C33H30N2O4/c36-15-14-35-28-9-5-4-8-25(28)30-27-19-34-33(37)31(27)29-24-13-11-23(18-22(24)10-12-26(29)32(30)35)39-17-16-38-20-21-6-2-1-3-7-21/h1-9,11,13,18,36H,10,12,14-17,19-20H2,(H,34,37)
InChIKeyQNXQOVMDEMRTDA-UHFFFAOYSA-N
XLogP5.39
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one?
The IUPAC name of 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one (CID 24967374) is 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one.
What is the SMILES notation for 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one?
The canonical SMILES for 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one is O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2cc(OCCOCc3ccccc3)ccc2-1.
What is the InChIKey of 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one?
The InChIKey is QNXQOVMDEMRTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4/c36-15-14-35-28-9-5-4-8-25(28)30-27-19-34-33(37)31(27)29-24-13-11-23(18-22(24)10-12-26(29)32(30)35)39-17-16-38-20-21-6-2-1-3-7-21/h1-9,11,13,18,36H,10,12,14-17,19-20H2,(H,34,37).
What are the key properties of 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one?
3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one has a molecular weight of 518.61 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-20-(2-phenylmethoxyethoxy)-3,13-diazahexacyclo[14.8.0.02,10.04,9.011,15.017,22]tetracosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaen-14-one is sourced from PubChem (CID 24967374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).