N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide

C31H38N4O8 — CID 122165241

IUPACN-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]3C(=O)NC[C@H]1O2
InChIInChI=1S/C31H38N4O8/c1-39-18-29(36)33-23-8-7-21-10-13-40-25-5-3-2-4-22(25)31(38)35-12-11-34(17-24(35)30(37)32-15-28(23)43-21)16-20-6-9-26-27(14-20)42-19-41-26/h2-6,9,14,21,23-24,28H,7-8,10-13,15-19H2,1H3,(H,32,37)(H,33,36)/t21-,23+,24-,28+/m0/s1
InChIKeyYIYNAJYADQZBHV-DSZDGCDSSA-N
MW594.67 g/mol
LogP1.32
Rot. Bonds5

About N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide

N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide (PubChem CID 122165241) has the molecular formula C31H38N4O8 and a molecular weight of 594.67 g/mol. Its IUPAC name is N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide
PubChem CID122165241
Molecular FormulaC31H38N4O8
Molecular Weight594.67 g/mol
Exact Mass594.27
IUPAC NameN-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]3C(=O)NC[C@H]1O2
InChIInChI=1S/C31H38N4O8/c1-39-18-29(36)33-23-8-7-21-10-13-40-25-5-3-2-4-22(25)31(38)35-12-11-34(17-24(35)30(37)32-15-28(23)43-21)16-20-6-9-26-27(14-20)42-19-41-26/h2-6,9,14,21,23-24,28H,7-8,10-13,15-19H2,1H3,(H,32,37)(H,33,36)/t21-,23+,24-,28+/m0/s1
InChIKeyYIYNAJYADQZBHV-DSZDGCDSSA-N
XLogP1.32
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide with MolForge

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Related Compounds

2-methoxy-N-[(1R,5S,21S,24R)-7-methyl-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165223
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 122165415
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
CID 122165261
N-[(1R,5S,21S,24R)-4,11-dioxo-7-(pyridin-4-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]acetamide
CID 125415997
N-[(1R,5S,21S,24R)-7-[(3-methoxyphenyl)methyl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]oxane-4-carboxamide
CID 122165291
N-[(1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-3,3-dimethylbutanamide
CID 122165254
(1R,5S,21S,24S)-24-hydroxy-7-[(4-methylsulfonylphenyl)methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165081
(1R,5S,21S,24S)-7-benzyl-24-hydroxy-15-phenyl-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165383
4-[[(1S,5S,21S)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16,23-tetraen-7-yl]methyl]benzoic acid
CID 122165148
(1R,5S,21S,24S)-24-hydroxy-15-phenyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165391
(1R,5S,21S,24S)-24-hydroxy-7-[(3-methoxyphenyl)methyl]-15-(1-methylpyrazol-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-triene-4,11-dione
CID 122165108
N-[4-[[(1R,5S,21S,24S)-24-hydroxy-15-(1-methylpyrazol-4-yl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12(17),13,15-trien-7-yl]methyl]phenyl]acetamide
CID 122165116

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide?
The IUPAC name of N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide (CID 122165241) is N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide is COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]3C(=O)NC[C@H]1O2.
What is the InChIKey of N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide?
The InChIKey is YIYNAJYADQZBHV-DSZDGCDSSA-N. The full InChI is InChI=1S/C31H38N4O8/c1-39-18-29(36)33-23-8-7-21-10-13-40-25-5-3-2-4-22(25)31(38)35-12-11-34(17-24(35)30(37)32-15-28(23)43-21)16-20-6-9-26-27(14-20)42-19-41-26/h2-6,9,14,21,23-24,28H,7-8,10-13,15-19H2,1H3,(H,32,37)(H,33,36)/t21-,23+,24-,28+/m0/s1.
What are the key properties of N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide?
N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide has a molecular weight of 594.67 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,21S,24R)-7-(1,3-benzodioxol-5-ylmethyl)-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-24-yl]-2-methoxyacetamide is sourced from PubChem (CID 122165241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).