(1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

C24H31N5O4 — CID 125416017

IUPAC(1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
SMILESO=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4cnc[nH]4)C[C@@H]13)O2
InChIInChI=1S/C24H31N5O4/c30-23-21-15-28(14-17-12-25-16-27-17)9-10-29(21)24(31)20-6-1-2-7-22(20)32-11-8-18-4-3-5-19(33-18)13-26-23/h1-2,6-7,12,16,18-19,21H,3-5,8-11,13-15H2,(H,25,27)(H,26,30)/t18-,19-,21-/m0/s1
InChIKeyXOBNOCPSYGKJJK-ZJOUEHCJSA-N
MW453.54 g/mol
LogP1.57
Rot. Bonds2

About (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

(1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (PubChem CID 125416017) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.

Molecular Properties

Compound Name(1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
PubChem CID125416017
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name(1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
SMILESO=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4cnc[nH]4)C[C@@H]13)O2
InChIInChI=1S/C24H31N5O4/c30-23-21-15-28(14-17-12-25-16-27-17)9-10-29(21)24(31)20-6-1-2-7-22(20)32-11-8-18-4-3-5-19(33-18)13-26-23/h1-2,6-7,12,16,18-19,21H,3-5,8-11,13-15H2,(H,25,27)(H,26,30)/t18-,19-,21-/m0/s1
InChIKeyXOBNOCPSYGKJJK-ZJOUEHCJSA-N
XLogP1.57
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione with MolForge

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Related Compounds

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
(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
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
N-[(1R,5S,21S,24R)-7-benzyl-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 122165259
(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
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-(3,3-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-(oxan-4-yl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165061
N-[(1R,5S,21S,24R)-4,11-dioxo-7-(thiophen-3-ylmethyl)-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 122165288
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
N-[(1R,5S,21S,24R)-7-cyclobutyl-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 122165397
(1R,5S,21S,24R)-7-(3,3-dimethylbutyl)-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
CID 122165196

Frequently Asked Questions

What is the IUPAC name of (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The IUPAC name of (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (CID 125416017) is (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.
What is the SMILES notation for (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The canonical SMILES for (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4cnc[nH]4)C[C@@H]13)O2.
What is the InChIKey of (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The InChIKey is XOBNOCPSYGKJJK-ZJOUEHCJSA-N. The full InChI is InChI=1S/C24H31N5O4/c30-23-21-15-28(14-17-12-25-16-27-17)9-10-29(21)24(31)20-6-1-2-7-22(20)32-11-8-18-4-3-5-19(33-18)13-26-23/h1-2,6-7,12,16,18-19,21H,3-5,8-11,13-15H2,(H,25,27)(H,26,30)/t18-,19-,21-/m0/s1.
What are the key properties of (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
(1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione has a molecular weight of 453.54 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,21S)-7-(1H-imidazol-5-ylmethyl)-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is sourced from PubChem (CID 125416017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).