(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C35H44ClN3O4S — CID 162455751

About (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162455751) has the molecular formula C35H44ClN3O4S and a molecular weight of 638.27 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162455751
• Molecular Formula: C35H44ClN3O4S
• Molecular Weight: 638.27 g/mol
• Exact Mass: 637.27
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: O=C1NS[C@H](CN2CCOCC2)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32
• InChI: InChI=1S/C35H44ClN3O4S/c36-27-9-11-30-24(18-27)4-3-13-35(30)22-39-20-26-7-10-29(26)32(40)6-2-1-5-28(21-38-14-16-42-17-15-38)44-37-34(41)25-8-12-33(43-23-35)31(39)19-25/h2,6,8-9,11-12,18-19,26,28-29,32,40H,1,3-5,7,10,13-17,20-23H2,(H,37,41)/b6-2-/t26-,28-,29+,32-,35-/m0/s1
• InChIKey: BPKMJBCXMTXULG-UJJUJJKZSA-N
• XLogP: 5.63
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.27
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162455751) is (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is O=C1NS[C@H](CN2CCOCC2)CC/C=C\[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.

What is the InChIKey of (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is BPKMJBCXMTXULG-UJJUJJKZSA-N. The full InChI is InChI=1S/C35H44ClN3O4S/c36-27-9-11-30-24(18-27)4-3-13-35(30)22-39-20-26-7-10-29(26)32(40)6-2-1-5-28(21-38-14-16-42-17-15-38)44-37-34(41)25-8-12-33(43-23-35)31(39)19-25/h2,6,8-9,11-12,18-19,26,28-29,32,40H,1,3-5,7,10,13-17,20-23H2,(H,37,41)/b6-2-/t26-,28-,29+,32-,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 638.27 g/mol, XLogP of 5.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,12'S)-7-chloro-7'-hydroxy-12'-(morpholin-4-ylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162455751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).