(9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C25H21N5O3 — CID 136836299

IUPAC(9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1cccnc1
InChIInChI=1S/C25H21N5O3/c1-25(2)10-17(32)20-18(11-25)33-24-21(19(20)14-6-5-9-26-12-14)23-28-22(29-30(23)13-27-24)15-7-3-4-8-16(15)31/h3-9,12-13,19,31H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyPPFAXUZPLRNNHU-IBGZPJMESA-N
MW439.48 g/mol
LogP4.06
Rot. Bonds2

About (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

(9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 136836299) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

Compound Name(9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
PubChem CID136836299
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name(9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1cccnc1
InChIInChI=1S/C25H21N5O3/c1-25(2)10-17(32)20-18(11-25)33-24-21(19(20)14-6-5-9-26-12-14)23-28-22(29-30(23)13-27-24)15-7-3-4-8-16(15)31/h3-9,12-13,19,31H,10-11H2,1-2H3/t19-/m0/s1
InChIKeyPPFAXUZPLRNNHU-IBGZPJMESA-N
XLogP4.06
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one with MolForge

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Related Compounds

(9S)-5,5-dimethyl-13-phenyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41029383
13-(4-methoxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4893430
(9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40971422
13-(2-methoxyphenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 3928237
(9S)-9-(3,4-dimethoxyphenyl)-13-(3-hydroxynaphthalen-2-yl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2008232
(9R)-13-(2-bromophenyl)-9-(4-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2002169
(9S)-9-(furan-2-yl)-5,5-dimethyl-13-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 7641372
(9R)-9-(3,4-dimethoxyphenyl)-13-(2-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2022123
(9R)-13-(2-hydroxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 135855536
(9S)-13-(2-hydroxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 135855537
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2024583
(9S)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-naphthalen-1-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2007959

Frequently Asked Questions

What is the IUPAC name of (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The IUPAC name of (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 136836299) is (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.
What is the SMILES notation for (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The canonical SMILES for (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1cccnc1.
What is the InChIKey of (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The InChIKey is PPFAXUZPLRNNHU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H21N5O3/c1-25(2)10-17(32)20-18(11-25)33-24-21(19(20)14-6-5-9-26-12-14)23-28-22(29-30(23)13-27-24)15-7-3-4-8-16(15)31/h3-9,12-13,19,31H,10-11H2,1-2H3/t19-/m0/s1.
What are the key properties of (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
(9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 439.48 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 136836299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).