2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol

C34H26N2O2 — CID 176729924

IUPAC2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol
SMILESOc1ccccc1[C@H]1Nc2ccc3ccccc3c2-c2c(ccc3ccccc23)N[C@@H]1c1ccccc1O
InChIInChI=1S/C34H26N2O2/c37-29-15-7-5-13-25(29)33-34(26-14-6-8-16-30(26)38)36-28-20-18-22-10-2-4-12-24(22)32(28)31-23-11-3-1-9-21(23)17-19-27(31)35-33/h1-20,33-38H/t33-,34-/m1/s1
InChIKeySZGKYHUVIZRIHM-KKLWWLSJSA-N
MW494.59 g/mol
LogP8.39
Rot. Bonds2

About 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol

2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol (PubChem CID 176729924) has the molecular formula C34H26N2O2 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol.

Molecular Properties

Compound Name2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol
PubChem CID176729924
Molecular FormulaC34H26N2O2
Molecular Weight494.59 g/mol
Exact Mass494.20
IUPAC Name2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol
SMILESOc1ccccc1[C@H]1Nc2ccc3ccccc3c2-c2c(ccc3ccccc23)N[C@@H]1c1ccccc1O
InChIInChI=1S/C34H26N2O2/c37-29-15-7-5-13-25(29)33-34(26-14-6-8-16-30(26)38)36-28-20-18-22-10-2-4-12-24(22)32(28)31-23-11-3-1-9-21(23)17-19-27(31)35-33/h1-20,33-38H/t33-,34-/m1/s1
InChIKeySZGKYHUVIZRIHM-KKLWWLSJSA-N
XLogP8.39
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol?
The IUPAC name of 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol (CID 176729924) is 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol.
What is the SMILES notation for 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol?
The canonical SMILES for 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol is Oc1ccccc1[C@H]1Nc2ccc3ccccc3c2-c2c(ccc3ccccc23)N[C@@H]1c1ccccc1O.
What is the InChIKey of 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol?
The InChIKey is SZGKYHUVIZRIHM-KKLWWLSJSA-N. The full InChI is InChI=1S/C34H26N2O2/c37-29-15-7-5-13-25(29)33-34(26-14-6-8-16-30(26)38)36-28-20-18-22-10-2-4-12-24(22)32(28)31-23-11-3-1-9-21(23)17-19-27(31)35-33/h1-20,33-38H/t33-,34-/m1/s1.
What are the key properties of 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol?
2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol has a molecular weight of 494.59 g/mol, XLogP of 8.39, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13R,14R)-14-(2-hydroxyphenyl)-12,15-diazapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3,5,7,9,17,19,21,23-decaen-13-yl]phenol is sourced from PubChem (CID 176729924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).