(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

C32H28N4O4 — CID 2007959

IUPAC(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
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1OC
InChIInChI=1S/C32H28N4O4/c1-32(2)15-22(37)27-25(16-32)40-31-28(26(27)19-12-13-23(38-3)24(14-19)39-4)30-34-29(35-36(30)17-33-31)21-11-7-9-18-8-5-6-10-20(18)21/h5-14,17,26H,15-16H2,1-4H3/t26-/m1/s1
InChIKeyGQTPXTMIKTZPAQ-AREMUKBSSA-N
MW532.60 g/mol
LogP6.13
Rot. Bonds4

About (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

(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 (PubChem CID 2007959) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2007959
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC Name(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
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1OC
InChIInChI=1S/C32H28N4O4/c1-32(2)15-22(37)27-25(16-32)40-31-28(26(27)19-12-13-23(38-3)24(14-19)39-4)30-34-29(35-36(30)17-33-31)21-11-7-9-18-8-5-6-10-20(18)21/h5-14,17,26H,15-16H2,1-4H3/t26-/m1/s1
InChIKeyGQTPXTMIKTZPAQ-AREMUKBSSA-N
XLogP6.13
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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)-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
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
(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
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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccc6ccccc56)nc4c32)cc1OC.
What is the InChIKey of (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?
The InChIKey is GQTPXTMIKTZPAQ-AREMUKBSSA-N. The full InChI is InChI=1S/C32H28N4O4/c1-32(2)15-22(37)27-25(16-32)40-31-28(26(27)19-12-13-23(38-3)24(14-19)39-4)30-34-29(35-36(30)17-33-31)21-11-7-9-18-8-5-6-10-20(18)21/h5-14,17,26H,15-16H2,1-4H3/t26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.60 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2007959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).