4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

C21H35N7O6S — CID 134573114

IUPAC4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
SMILESCC1NC(=O)C(C)NC(=O)C(C)NC(=O)C2CSC(N2)C(C)NC(=O)C(C)NC(=O)C(C)NC1=O
InChIInChI=1S/C21H35N7O6S/c1-8-15(29)23-9(2)17(31)25-11(4)19(33)27-13(6)21-28-14(7-35-21)20(34)26-12(5)18(32)24-10(3)16(30)22-8/h8-14,21,28H,7H2,1-6H3,(H,22,30)(H,23,29)(H,24,32)(H,25,31)(H,26,34)(H,27,33)
InChIKeyPCUWLQHNVSDAFL-UHFFFAOYSA-N
MW513.62 g/mol
LogP-2.94
Rot. Bonds

About 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone

4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (PubChem CID 134573114) has the molecular formula C21H35N7O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
PubChem CID134573114
Molecular FormulaC21H35N7O6S
Molecular Weight513.62 g/mol
Exact Mass513.24
IUPAC Name4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
SMILESCC1NC(=O)C(C)NC(=O)C(C)NC(=O)C2CSC(N2)C(C)NC(=O)C(C)NC(=O)C(C)NC1=O
InChIInChI=1S/C21H35N7O6S/c1-8-15(29)23-9(2)17(31)25-11(4)19(33)27-13(6)21-28-14(7-35-21)20(34)26-12(5)18(32)24-10(3)16(30)22-8/h8-14,21,28H,7H2,1-6H3,(H,22,30)(H,23,29)(H,24,32)(H,25,31)(H,26,34)(H,27,33)
InChIKeyPCUWLQHNVSDAFL-UHFFFAOYSA-N
XLogP-2.94
TPSA186.63 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 5-2.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The IUPAC name of 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone (CID 134573114) is 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The canonical SMILES for 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is CC1NC(=O)C(C)NC(=O)C(C)NC(=O)C2CSC(N2)C(C)NC(=O)C(C)NC(=O)C(C)NC1=O.
What is the InChIKey of 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
The InChIKey is PCUWLQHNVSDAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O6S/c1-8-15(29)23-9(2)17(31)25-11(4)19(33)27-13(6)21-28-14(7-35-21)20(34)26-12(5)18(32)24-10(3)16(30)22-8/h8-14,21,28H,7H2,1-6H3,(H,22,30)(H,23,29)(H,24,32)(H,25,31)(H,26,34)(H,27,33).
What are the key properties of 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone?
4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone has a molecular weight of 513.62 g/mol, XLogP of -2.94, 0 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 134573114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).