N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide

C33H30ClN5O3S — CID 5004850

IUPACN-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(=O)c3c(n4c(SCC(=O)Nc5ccccc5Cl)nnc24)-c2ccccc2CC32CCCCC2)c1
InChIInChI=1S/C33H30ClN5O3S/c1-42-23-12-9-11-22(18-23)38-30(41)28-29(24-13-4-3-10-21(24)19-33(28)16-7-2-8-17-33)39-31(38)36-37-32(39)43-20-27(40)35-26-15-6-5-14-25(26)34/h3-6,9-15,18H,2,7-8,16-17,19-20H2,1H3,(H,35,40)
InChIKeyVJQIMCXRJIDERD-UHFFFAOYSA-N
MW612.16 g/mol
LogP6.70
Rot. Bonds6

About N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide

N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide (PubChem CID 5004850) has the molecular formula C33H30ClN5O3S and a molecular weight of 612.16 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide
PubChem CID5004850
Molecular FormulaC33H30ClN5O3S
Molecular Weight612.16 g/mol
Exact Mass611.18
IUPAC NameN-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide
SMILESCOc1cccc(-n2c(=O)c3c(n4c(SCC(=O)Nc5ccccc5Cl)nnc24)-c2ccccc2CC32CCCCC2)c1
InChIInChI=1S/C33H30ClN5O3S/c1-42-23-12-9-11-22(18-23)38-30(41)28-29(24-13-4-3-10-21(24)19-33(28)16-7-2-8-17-33)39-31(38)36-37-32(39)43-20-27(40)35-26-15-6-5-14-25(26)34/h3-6,9-15,18H,2,7-8,16-17,19-20H2,1H3,(H,35,40)
InChIKeyVJQIMCXRJIDERD-UHFFFAOYSA-N
XLogP6.70
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.16
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide (CID 5004850) is N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide is COc1cccc(-n2c(=O)c3c(n4c(SCC(=O)Nc5ccccc5Cl)nnc24)-c2ccccc2CC32CCCCC2)c1.
What is the InChIKey of N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide?
The InChIKey is VJQIMCXRJIDERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN5O3S/c1-42-23-12-9-11-22(18-23)38-30(41)28-29(24-13-4-3-10-21(24)19-33(28)16-7-2-8-17-33)39-31(38)36-37-32(39)43-20-27(40)35-26-15-6-5-14-25(26)34/h3-6,9-15,18H,2,7-8,16-17,19-20H2,1H3,(H,35,40).
What are the key properties of N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide?
N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide has a molecular weight of 612.16 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[12-(3-methoxyphenyl)-11-oxospiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13,15-hexaene-9,1'-cyclohexane]-16-yl]sulfanylacetamide is sourced from PubChem (CID 5004850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).