(1R,14S,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-octaene-14,20-diol

C31H30N2O2 — CID 52943411

IUPAC(1R,14S,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-octaene-14,20-diol
SMILESOc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIInChI=1S/C31H30N2O2/c34-25-11-10-22-17-29-31(35)19-24-16-23-8-4-5-9-27(23)32-28(24)20-30(31,26(22)18-25)13-15-33(29)14-12-21-6-2-1-3-7-21/h1-11,16,18,29,34-35H,12-15,17,19-20H2/t29-,30-,31-/m1/s1
InChIKeyUFUQXVRUAYKHRO-JFHPUIQFSA-N
MW462.59 g/mol
LogP4.58
Rot. Bonds3

About (1R,14S,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-octaene-14,20-diol

(1R,14S,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-octaene-14,20-diol (PubChem CID 52943411) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is (1R,14S,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-octaene-14,20-diol.

Molecular Properties

Compound Name(1R,14S,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-octaene-14,20-diol
PubChem CID52943411
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name(1R,14S,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-octaene-14,20-diol
SMILESOc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIInChI=1S/C31H30N2O2/c34-25-11-10-22-17-29-31(35)19-24-16-23-8-4-5-9-27(23)32-28(24)20-30(31,26(22)18-25)13-15-33(29)14-12-21-6-2-1-3-7-21/h1-11,16,18,29,34-35H,12-15,17,19-20H2/t29-,30-,31-/m1/s1
InChIKeyUFUQXVRUAYKHRO-JFHPUIQFSA-N
XLogP4.58
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,14S,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-octaene-14,20-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14S,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-octaene-14,20-diol?
The IUPAC name of (1R,14S,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-octaene-14,20-diol (CID 52943411) is (1R,14S,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-octaene-14,20-diol.
What is the SMILES notation for (1R,14S,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-octaene-14,20-diol?
The canonical SMILES for (1R,14S,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-octaene-14,20-diol is Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3.
What is the InChIKey of (1R,14S,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-octaene-14,20-diol?
The InChIKey is UFUQXVRUAYKHRO-JFHPUIQFSA-N. The full InChI is InChI=1S/C31H30N2O2/c34-25-11-10-22-17-29-31(35)19-24-16-23-8-4-5-9-27(23)32-28(24)20-30(31,26(22)18-25)13-15-33(29)14-12-21-6-2-1-3-7-21/h1-11,16,18,29,34-35H,12-15,17,19-20H2/t29-,30-,31-/m1/s1.
What are the key properties of (1R,14S,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-octaene-14,20-diol?
(1R,14S,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-octaene-14,20-diol has a molecular weight of 462.59 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14S,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-octaene-14,20-diol is sourced from PubChem (CID 52943411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).