(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol

C31H30N2O — CID 57399446

IUPAC(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C31H30N2O/c34-25-11-10-22-18-30-27-17-24-16-23-8-4-5-9-28(23)32-29(24)20-31(27,26(22)19-25)13-15-33(30)14-12-21-6-2-1-3-7-21/h1-11,16,19,27,30,34H,12-15,17-18,20H2/t27-,30+,31+/m0/s1
InChIKeyPVRBNOJOCABNBR-LXLYTFERSA-N
MW446.59 g/mol
LogP5.47
Rot. Bonds3

About (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol

(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol (PubChem CID 57399446) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol.

Molecular Properties

Compound Name(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
PubChem CID57399446
Molecular FormulaC31H30N2O
Molecular Weight446.59 g/mol
Exact Mass446.24
IUPAC Name(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol
SMILESOc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIInChI=1S/C31H30N2O/c34-25-11-10-22-18-30-27-17-24-16-23-8-4-5-9-28(23)32-29(24)20-31(27,26(22)19-25)13-15-33(30)14-12-21-6-2-1-3-7-21/h1-11,16,19,27,30,34H,12-15,17-18,20H2/t27-,30+,31+/m0/s1
InChIKeyPVRBNOJOCABNBR-LXLYTFERSA-N
XLogP5.47
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol with MolForge

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Related Compounds

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CID 6602236
(1R,13R)-1-methyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol
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(1R)-1,13-dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 6400545
(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5486124
(1S,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 22525276
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CID 42608605
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CID 3047713
1-methyl-10-(2-phenylethyl)-10-azatetracyclo[10.2.2.02,7.09,14]hexadeca-2(7),3,5-trien-4-ol
CID 12880328
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Frequently Asked Questions

What is the IUPAC name of (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol?
The IUPAC name of (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol (CID 57399446) is (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol.
What is the SMILES notation for (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol?
The canonical SMILES for (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol is Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3.
What is the InChIKey of (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol?
The InChIKey is PVRBNOJOCABNBR-LXLYTFERSA-N. The full InChI is InChI=1S/C31H30N2O/c34-25-11-10-22-18-30-27-17-24-16-23-8-4-5-9-28(23)32-29(24)20-31(27,26(22)19-25)13-15-33(30)14-12-21-6-2-1-3-7-21/h1-11,16,19,27,30,34H,12-15,17-18,20H2/t27-,30+,31+/m0/s1.
What are the key properties of (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol?
(1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol has a molecular weight of 446.59 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R,15R)-25-(2-phenylethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3,5,7,9,11,17(22),18,20-octaen-20-ol is sourced from PubChem (CID 57399446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).