N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide

C35H42ClN3O6S — CID 146260992

About N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide

N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide (PubChem CID 146260992) has the molecular formula C35H42ClN3O6S and a molecular weight of 668.26 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide
• PubChem CID: 146260992
• Molecular Formula: C35H42ClN3O6S
• Molecular Weight: 668.26 g/mol
• Exact Mass: 667.25
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)C2COC2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C35H42ClN3O6S/c1-43-31-7-3-2-4-15-46(42,38-34(41)26-19-44-20-26)37-33(40)24-9-13-32-30(17-24)39(18-25-8-11-28(25)31)21-35(22-45-32)14-5-6-23-16-27(36)10-12-29(23)35/h3,7,9-10,12-13,16-17,25-26,28,31H,2,4-6,8,11,14-15,18-22H2,1H3,(H,37,38,40,41,42)/b7-3+/t25-,28+,31-,35-,46?/m0/s1
• InChIKey: DBGKSJNEEBIXJM-DEWVVFTESA-N
• XLogP: 5.49
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.26
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide (CID 146260992) is N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)C2COC2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide?

The InChIKey is DBGKSJNEEBIXJM-DEWVVFTESA-N. The full InChI is InChI=1S/C35H42ClN3O6S/c1-43-31-7-3-2-4-15-46(42,38-34(41)26-19-44-20-26)37-33(40)24-9-13-32-30(17-24)39(18-25-8-11-28(25)31)21-35(22-45-32)14-5-6-23-16-27(36)10-12-29(23)35/h3,7,9-10,12-13,16-17,25-26,28,31H,2,4-6,8,11,14-15,18-22H2,1H3,(H,37,38,40,41,42)/b7-3+/t25-,28+,31-,35-,46?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide?

N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide has a molecular weight of 668.26 g/mol, XLogP of 5.49, 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,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]oxetane-3-carboxamide is sourced from PubChem (CID 146260992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).