(4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C42H61ClN4O4S — CID 142443657

About (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 142443657) has the molecular formula C42H61ClN4O4S and a molecular weight of 753.49 g/mol. Its IUPAC name is (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

• Compound Name: (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
• PubChem CID: 142443657
• Molecular Formula: C42H61ClN4O4S
• Molecular Weight: 753.49 g/mol
• Exact Mass: 752.41
• IUPAC Name: (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
• SMILES: CC1CCCC(C)(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C.CN1CCN2CCCCC2C1
• InChI: InChI=1S/C33H43ClN2O4S.C9H18N2/c1-21-6-4-14-32(3,38)27-11-8-25(27)18-36-19-33(15-5-7-23-16-26(34)10-12-28(23)33)20-40-30-13-9-24(17-29(30)36)31(37)35-41(39)22(21)2;1-10-6-7-11-5-3-2-4-9(11)8-10/h9-10,12-13,16-17,21-22,25,27,38H,4-8,11,14-15,18-20H2,1-3H3,(H,35,37);9H,2-8H2,1H3/t21?,22?,25?,27?,32?,33-,41?;/m0./s1
• InChIKey: PRBFCNYQUKVJIT-ZVVDMNLUSA-N
• XLogP: 6.98
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.49
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?

The IUPAC name of (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 142443657) is (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

What is the SMILES notation for (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?

The canonical SMILES for (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CC1CCCC(C)(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)C1C.CN1CCN2CCCCC2C1.

What is the InChIKey of (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?

The InChIKey is PRBFCNYQUKVJIT-ZVVDMNLUSA-N. The full InChI is InChI=1S/C33H43ClN2O4S.C9H18N2/c1-21-6-4-14-32(3,38)27-11-8-25(27)18-36-19-33(15-5-7-23-16-26(34)10-12-28(23)33)20-40-30-13-9-24(17-29(30)36)31(37)35-41(39)22(21)2;1-10-6-7-11-5-3-2-4-9(11)8-10/h9-10,12-13,16-17,21-22,25,27,38H,4-8,11,14-15,18-20H2,1-3H3,(H,35,37);9H,2-8H2,1H3/t21?,22?,25?,27?,32?,33-,41?;/m0./s1.

What are the key properties of (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?

(4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 753.49 g/mol, XLogP of 6.98, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-7'-hydroxy-7',11',12'-trimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ4-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 142443657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).