2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C29H28N4O3S — CID 18559843

IUPAC2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(C)C)cc3)c1C2
InChIInChI=1S/C29H28N4O3S/c1-17(2)19-9-11-22(12-10-19)31-25(35)16-37-29-24-13-23-21(15-34)14-30-18(3)26(23)36-28(24)32-27(33-29)20-7-5-4-6-8-20/h4-12,14,17,34H,13,15-16H2,1-3H3,(H,31,35)
InChIKeyLADLQMHGGXAASQ-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.89
Rot. Bonds7

About 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 18559843) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID18559843
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(C)C)cc3)c1C2
InChIInChI=1S/C29H28N4O3S/c1-17(2)19-9-11-22(12-10-19)31-25(35)16-37-29-24-13-23-21(15-34)14-30-18(3)26(23)36-28(24)32-27(33-29)20-7-5-4-6-8-20/h4-12,14,17,34H,13,15-16H2,1-3H3,(H,31,35)
InChIKeyLADLQMHGGXAASQ-UHFFFAOYSA-N
XLogP5.89
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 18559843) is 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(C)C)cc3)c1C2.
What is the InChIKey of 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is LADLQMHGGXAASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-17(2)19-9-11-22(12-10-19)31-25(35)16-37-29-24-13-23-21(15-34)14-30-18(3)26(23)36-28(24)32-27(33-29)20-7-5-4-6-8-20/h4-12,14,17,34H,13,15-16H2,1-3H3,(H,31,35).
What are the key properties of 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 512.64 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 18559843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).