(9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

C26H21N5O2 — CID 40965017

IUPAC(9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCN(C)c1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1
InChIInChI=1S/C26H21N5O2/c1-30(2)18-10-8-17(9-11-18)24-28-25-23-22(16-6-4-3-5-7-16)20-13-12-19(32)14-21(20)33-26(23)27-15-31(25)29-24/h3-15,22,32H,1-2H3/t22-/m0/s1
InChIKeyPBTJMKZZVZOBMT-QFIPXVFZSA-N
MW435.49 g/mol
LogP4.85
Rot. Bonds3

About (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol

(9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (PubChem CID 40965017) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.

Molecular Properties

Compound Name(9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
PubChem CID40965017
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Name(9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol
SMILESCN(C)c1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1
InChIInChI=1S/C26H21N5O2/c1-30(2)18-10-8-17(9-11-18)24-28-25-23-22(16-6-4-3-5-7-16)20-13-12-19(32)14-21(20)33-26(23)27-15-31(25)29-24/h3-15,22,32H,1-2H3/t22-/m0/s1
InChIKeyPBTJMKZZVZOBMT-QFIPXVFZSA-N
XLogP4.85
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The IUPAC name of (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol (CID 40965017) is (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol.
What is the SMILES notation for (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The canonical SMILES for (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is CN(C)c1ccc(-c2nc3c4c(ncn3n2)Oc2cc(O)ccc2[C@@H]4c2ccccc2)cc1.
What is the InChIKey of (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
The InChIKey is PBTJMKZZVZOBMT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-30(2)18-10-8-17(9-11-18)24-28-25-23-22(16-6-4-3-5-7-16)20-13-12-19(32)14-21(20)33-26(23)27-15-31(25)29-24/h3-15,22,32H,1-2H3/t22-/m0/s1.
What are the key properties of (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol?
(9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol has a molecular weight of 435.49 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-13-[4-(dimethylamino)phenyl]-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11,13,16-heptaen-5-ol is sourced from PubChem (CID 40965017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).