N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide

C39H46ClN3O6S — CID 161328483

About N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide

N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 161328483) has the molecular formula C39H46ClN3O6S and a molecular weight of 720.33 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 161328483
• Molecular Formula: C39H46ClN3O6S
• Molecular Weight: 720.33 g/mol
• Exact Mass: 719.28
• IUPAC Name: N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(N(C(C)=O)[C@H]2CCCCCS(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)cc1
• InChI: InChI=1S/C39H46ClN3O6S/c1-26(44)43(31-12-14-32(48-2)15-13-31)35-8-4-3-5-20-50(46,47)41-38(45)28-10-18-37-36(22-28)42(23-29-9-16-33(29)35)24-39(25-49-37)19-6-7-27-21-30(40)11-17-34(27)39/h10-15,17-18,21-22,29,33,35H,3-9,16,19-20,23-25H2,1-2H3,(H,41,45)/t29-,33+,35-,39-/m0/s1
• InChIKey: TZMVNZISHBRDID-TZPFWMNBSA-N
• XLogP: 6.90
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.33
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide (CID 161328483) is N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(N(C(C)=O)[C@H]2CCCCCS(=O)(=O)NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]32)C[C@@]2(CCCc3cc(Cl)ccc32)CO4)cc1.

What is the InChIKey of N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is TZMVNZISHBRDID-TZPFWMNBSA-N. The full InChI is InChI=1S/C39H46ClN3O6S/c1-26(44)43(31-12-14-32(48-2)15-13-31)35-8-4-3-5-20-50(46,47)41-38(45)28-10-18-37-36(22-28)42(23-29-9-16-33(29)35)24-39(25-49-37)19-6-7-27-21-30(40)11-17-34(27)39/h10-15,17-18,21-22,29,33,35H,3-9,16,19-20,23-25H2,1-2H3,(H,41,45)/t29-,33+,35-,39-/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide?

N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 720.33 g/mol, XLogP of 6.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S)-7-chloro-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-7'-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 161328483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).