(7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

C52H59N5O5 — CID 170729163

About (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

(7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (PubChem CID 170729163) has the molecular formula C52H59N5O5 and a molecular weight of 834.07 g/mol. Its IUPAC name is (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

Molecular Properties

• Compound Name: (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
• PubChem CID: 170729163
• Molecular Formula: C52H59N5O5
• Molecular Weight: 834.07 g/mol
• Exact Mass: 833.45
• IUPAC Name: (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
• SMILES: C=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5CC6(CCN(c7ccc([C@H]8c9ccc(O)cc9CC[C@@]8(C)c8ccccc8)c(OC)c7)CC6)C5)CCN43)C2=O)C(=O)N1
• InChI: InChI=1S/C52H59N5O5/c1-33-9-15-45(49(59)53-33)57-31-43-41(50(57)60)14-16-44-48(43)62-32-38-30-54(23-24-56(38)44)29-34-27-52(28-34)19-21-55(22-20-52)37-10-12-42(46(26-37)61-3)47-40-13-11-39(58)25-35(40)17-18-51(47,2)36-7-5-4-6-8-36/h4-8,10-14,16,25-26,34,38,45,47,58H,1,9,15,17-24,27-32H2,2-3H3,(H,53,59)/t38-,45+,47-,51+/m1/s1
• InChIKey: RVTIURBGTFLNMB-FNKDCZFNSA-N
• XLogP: 7.76
• TPSA: 97.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.07
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The IUPAC name of (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (CID 170729163) is (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

What is the SMILES notation for (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The canonical SMILES for (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is C=C1CC[C@H](N2Cc3c(ccc4c3OC[C@H]3CN(CC5CC6(CCN(c7ccc([C@H]8c9ccc(O)cc9CC[C@@]8(C)c8ccccc8)c(OC)c7)CC6)C5)CCN43)C2=O)C(=O)N1.

What is the InChIKey of (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

The InChIKey is RVTIURBGTFLNMB-FNKDCZFNSA-N. The full InChI is InChI=1S/C52H59N5O5/c1-33-9-15-45(49(59)53-33)57-31-43-41(50(57)60)14-16-44-48(43)62-32-38-30-54(23-24-56(38)44)29-34-27-52(28-34)19-21-55(22-20-52)37-10-12-42(46(26-37)61-3)47-40-13-11-39(58)25-35(40)17-18-51(47,2)36-7-5-4-6-8-36/h4-8,10-14,16,25-26,34,38,45,47,58H,1,9,15,17-24,27-32H2,2-3H3,(H,53,59)/t38-,45+,47-,51+/m1/s1.

What are the key properties of (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?

(7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one has a molecular weight of 834.07 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-[[7-[4-[(1R,2R)-6-hydroxy-2-methyl-2-phenyl-3,4-dihydro-1H-naphthalen-1-yl]-3-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-13-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is sourced from PubChem (CID 170729163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).