2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol

C33H31ClN2O3 — CID 71520749

IUPAC2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol
SMILESOCCNCc1ccc2c3c(ccc2c1)Oc1ccc2cc(CNCCO)ccc2c1C3c1ccc(Cl)cc1
InChIInChI=1S/C33H31ClN2O3/c34-26-7-3-23(4-8-26)31-32-27-9-1-21(19-35-13-15-37)17-24(27)5-11-29(32)39-30-12-6-25-18-22(20-36-14-16-38)2-10-28(25)33(30)31/h1-12,17-18,31,35-38H,13-16,19-20H2
InChIKeyRQRHDGDCBJMUMT-UHFFFAOYSA-N
MW539.08 g/mol
LogP6.10
Rot. Bonds9

About 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol

2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol (PubChem CID 71520749) has the molecular formula C33H31ClN2O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol
PubChem CID71520749
Molecular FormulaC33H31ClN2O3
Molecular Weight539.08 g/mol
Exact Mass538.20
IUPAC Name2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol
SMILESOCCNCc1ccc2c3c(ccc2c1)Oc1ccc2cc(CNCCO)ccc2c1C3c1ccc(Cl)cc1
InChIInChI=1S/C33H31ClN2O3/c34-26-7-3-23(4-8-26)31-32-27-9-1-21(19-35-13-15-37)17-24(27)5-11-29(32)39-30-12-6-25-18-22(20-36-14-16-38)2-10-28(25)33(30)31/h1-12,17-18,31,35-38H,13-16,19-20H2
InChIKeyRQRHDGDCBJMUMT-UHFFFAOYSA-N
XLogP6.10
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol?
The IUPAC name of 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol (CID 71520749) is 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol is OCCNCc1ccc2c3c(ccc2c1)Oc1ccc2cc(CNCCO)ccc2c1C3c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol?
The InChIKey is RQRHDGDCBJMUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O3/c34-26-7-3-23(4-8-26)31-32-27-9-1-21(19-35-13-15-37)17-24(27)5-11-29(32)39-30-12-6-25-18-22(20-36-14-16-38)2-10-28(25)33(30)31/h1-12,17-18,31,35-38H,13-16,19-20H2.
What are the key properties of 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol?
2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol has a molecular weight of 539.08 g/mol, XLogP of 6.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol is sourced from PubChem (CID 71520749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).