N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide

C32H35N5O5S — CID 123597881

IUPACN-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide
SMILESCOC1CC2COc3ccsc3-c3cc(n(C)n3)C(=O)N(C)CCC(NC(=O)Cc3ccc4ccccc4c3)C(=O)N2C1
InChIInChI=1S/C32H35N5O5S/c1-35-12-10-25(33-29(38)15-20-8-9-21-6-4-5-7-22(21)14-20)31(39)37-18-24(41-3)16-23(37)19-42-28-11-13-43-30(28)26-17-27(32(35)40)36(2)34-26/h4-9,11,13-14,17,23-25H,10,12,15-16,18-19H2,1-3H3,(H,33,38)
InChIKeyQPTJZMHMZLZLTO-UHFFFAOYSA-N
MW601.73 g/mol
LogP3.50
Rot. Bonds4

About N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide

N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide (PubChem CID 123597881) has the molecular formula C32H35N5O5S and a molecular weight of 601.73 g/mol. Its IUPAC name is N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide.

Molecular Properties

Compound NameN-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide
PubChem CID123597881
Molecular FormulaC32H35N5O5S
Molecular Weight601.73 g/mol
Exact Mass601.24
IUPAC NameN-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide
SMILESCOC1CC2COc3ccsc3-c3cc(n(C)n3)C(=O)N(C)CCC(NC(=O)Cc3ccc4ccccc4c3)C(=O)N2C1
InChIInChI=1S/C32H35N5O5S/c1-35-12-10-25(33-29(38)15-20-8-9-21-6-4-5-7-22(21)14-20)31(39)37-18-24(41-3)16-23(37)19-42-28-11-13-43-30(28)26-17-27(32(35)40)36(2)34-26/h4-9,11,13-14,17,23-25H,10,12,15-16,18-19H2,1-3H3,(H,33,38)
InChIKeyQPTJZMHMZLZLTO-UHFFFAOYSA-N
XLogP3.50
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide?
The IUPAC name of N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide (CID 123597881) is N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide.
What is the SMILES notation for N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide?
The canonical SMILES for N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide is COC1CC2COc3ccsc3-c3cc(n(C)n3)C(=O)N(C)CCC(NC(=O)Cc3ccc4ccccc4c3)C(=O)N2C1.
What is the InChIKey of N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide?
The InChIKey is QPTJZMHMZLZLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5S/c1-35-12-10-25(33-29(38)15-20-8-9-21-6-4-5-7-22(21)14-20)31(39)37-18-24(41-3)16-23(37)19-42-28-11-13-43-30(28)26-17-27(32(35)40)36(2)34-26/h4-9,11,13-14,17,23-25H,10,12,15-16,18-19H2,1-3H3,(H,33,38).
What are the key properties of N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide?
N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide has a molecular weight of 601.73 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11-methoxy-18,21-dimethyl-14,19-dioxo-7-oxa-3-thia-13,18,21,22-tetrazatetracyclo[18.2.1.02,6.09,13]tricosa-1(22),2(6),4,20(23)-tetraen-15-yl)-2-naphthalen-2-ylacetamide is sourced from PubChem (CID 123597881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).