(9R)-13-[4-(dimethylamino)phenyl]-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

C29H29N5O3 — CID 40964988

About (9R)-13-[4-(dimethylamino)phenyl]-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

(9R)-13-[4-(dimethylamino)phenyl]-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 (PubChem CID 40964988) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is (9R)-13-[4-(dimethylamino)phenyl]-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.

Molecular Properties

• Compound Name: (9R)-13-[4-(dimethylamino)phenyl]-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
• PubChem CID: 40964988
• Molecular Formula: C29H29N5O3
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.23
• IUPAC Name: (9R)-13-[4-(dimethylamino)phenyl]-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
• SMILES: COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1
• InChI: InChI=1S/C29H29N5O3/c1-29(2)14-21(35)24-22(15-29)37-28-25(23(24)17-8-12-20(36-5)13-9-17)27-31-26(32-34(27)16-30-28)18-6-10-19(11-7-18)33(3)4/h6-13,16,23H,14-15H2,1-5H3/t23-/m0/s1
• InChIKey: YDRBRRWVKYDJGY-QHCPKHFHSA-N
• XLogP: 5.03
• TPSA: 81.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9R)-13-[4-(dimethylamino)phenyl]-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?

The IUPAC name of (9R)-13-[4-(dimethylamino)phenyl]-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 40964988) is (9R)-13-[4-(dimethylamino)phenyl]-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.

What is the SMILES notation for (9R)-13-[4-(dimethylamino)phenyl]-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?

The canonical SMILES for (9R)-13-[4-(dimethylamino)phenyl]-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 is COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccc(N(C)C)cc5)nc4c32)cc1.

What is the InChIKey of (9R)-13-[4-(dimethylamino)phenyl]-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?

The InChIKey is YDRBRRWVKYDJGY-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-29(2)14-21(35)24-22(15-29)37-28-25(23(24)17-8-12-20(36-5)13-9-17)27-31-26(32-34(27)16-30-28)18-6-10-19(11-7-18)33(3)4/h6-13,16,23H,14-15H2,1-5H3/t23-/m0/s1.

What are the key properties of (9R)-13-[4-(dimethylamino)phenyl]-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?

(9R)-13-[4-(dimethylamino)phenyl]-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 has a molecular weight of 495.58 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-13-[4-(dimethylamino)phenyl]-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 is sourced from PubChem (CID 40964988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).