(16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide

C27H36N4O4 — CID 54581703

IUPAC(16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
SMILESCOCCN1CC[C@H](C)Nc2cc(ccc2C(N)=O)-n2c(c(C)c3c2CC(C)(C)CC3=O)CC1=O
InChIInChI=1S/C27H36N4O4/c1-16-8-9-30(10-11-35-5)24(33)13-21-17(2)25-22(14-27(3,4)15-23(25)32)31(21)18-6-7-19(26(28)34)20(12-18)29-16/h6-7,12,16,29H,8-11,13-15H2,1-5H3,(H2,28,34)/t16-/m0/s1
InChIKeyZIFZVWAUDONUKF-INIZCTEOSA-N
MW480.61 g/mol
LogP3.26
Rot. Bonds4

About (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide

(16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide (PubChem CID 54581703) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide.

Molecular Properties

Compound Name(16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
PubChem CID54581703
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name(16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
SMILESCOCCN1CC[C@H](C)Nc2cc(ccc2C(N)=O)-n2c(c(C)c3c2CC(C)(C)CC3=O)CC1=O
InChIInChI=1S/C27H36N4O4/c1-16-8-9-30(10-11-35-5)24(33)13-21-17(2)25-22(14-27(3,4)15-23(25)32)31(21)18-6-7-19(26(28)34)20(12-18)29-16/h6-7,12,16,29H,8-11,13-15H2,1-5H3,(H2,28,34)/t16-/m0/s1
InChIKeyZIFZVWAUDONUKF-INIZCTEOSA-N
XLogP3.26
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide with MolForge

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Related Compounds

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Snx0723
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Frequently Asked Questions

What is the IUPAC name of (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
The IUPAC name of (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide (CID 54581703) is (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide.
What is the SMILES notation for (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
The canonical SMILES for (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide is COCCN1CC[C@H](C)Nc2cc(ccc2C(N)=O)-n2c(c(C)c3c2CC(C)(C)CC3=O)CC1=O.
What is the InChIKey of (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
The InChIKey is ZIFZVWAUDONUKF-INIZCTEOSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-16-8-9-30(10-11-35-5)24(33)13-21-17(2)25-22(14-27(3,4)15-23(25)32)31(21)18-6-7-19(26(28)34)20(12-18)29-16/h6-7,12,16,29H,8-11,13-15H2,1-5H3,(H2,28,34)/t16-/m0/s1.
What are the key properties of (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide?
(16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-13-(2-methoxyethyl)-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide is sourced from PubChem (CID 54581703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).