(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

C29H28N4O5 — CID 2022123

IUPAC(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
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1OC
InChIInChI=1S/C29H28N4O5/c1-29(2)13-18(34)24-22(14-29)38-28-25(23(24)16-10-11-20(36-4)21(12-16)37-5)27-31-26(32-33(27)15-30-28)17-8-6-7-9-19(17)35-3/h6-12,15,23H,13-14H2,1-5H3/t23-/m0/s1
InChIKeyLWCYCIFKWQYAMJ-QHCPKHFHSA-N
MW512.57 g/mol
LogP4.98
Rot. Bonds5

About (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

(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 (PubChem CID 2022123) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2022123
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name(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
SMILESCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1OC
InChIInChI=1S/C29H28N4O5/c1-29(2)13-18(34)24-22(14-29)38-28-25(23(24)16-10-11-20(36-4)21(12-16)37-5)27-31-26(32-33(27)15-30-28)17-8-6-7-9-19(17)35-3/h6-12,15,23H,13-14H2,1-5H3/t23-/m0/s1
InChIKeyLWCYCIFKWQYAMJ-QHCPKHFHSA-N
XLogP4.98
TPSA97.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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)-9-(3,4-dimethoxyphenyl)-13-(4-fluorophenyl)-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 2022029
(9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-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 1402484
(9R)-13-benzyl-9-(3,4-dimethoxyphenyl)-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 2002847
(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
9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-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 4977354
(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)-13-[(2,6-dimethylphenoxy)methyl]-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 2013760
(9R)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[(4-methylphenoxy)methyl]-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 2019192
13-[(4-chlorophenoxy)methyl]-9-(3,4-dimethoxyphenyl)-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 4654182

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccc5OC)nc4c32)cc1OC.
What is the InChIKey of (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?
The InChIKey is LWCYCIFKWQYAMJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-29(2)13-18(34)24-22(14-29)38-28-25(23(24)16-10-11-20(36-4)21(12-16)37-5)27-31-26(32-33(27)15-30-28)17-8-6-7-9-19(17)35-3/h6-12,15,23H,13-14H2,1-5H3/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 512.57 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2022123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).