(1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione

C32H41N3O5 — CID 162638407

IUPAC(1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccccc4)C3)CN1C(=O)CC2
InChIInChI=1S/C32H41N3O5/c1-39-28-18-22-13-14-30(37)35-20-23-17-26(21-34(19-23)32(38)24-8-4-3-5-9-24)27(35)11-6-12-29(36)33-15-7-10-25(16-22)31(28)40-2/h3-5,8-9,16,18,23,26-27H,6-7,10-15,17,19-21H2,1-2H3,(H,33,36)/t23-,26+,27-/m0/s1
InChIKeyVGLWVYUVWQHVGK-RNJDCESWSA-N
MW547.70 g/mol
LogP3.86
Rot. Bonds3

About (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione

(1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione (PubChem CID 162638407) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione.

Molecular Properties

Compound Name(1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
PubChem CID162638407
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Name(1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccccc4)C3)CN1C(=O)CC2
InChIInChI=1S/C32H41N3O5/c1-39-28-18-22-13-14-30(37)35-20-23-17-26(21-34(19-23)32(38)24-8-4-3-5-9-24)27(35)11-6-12-29(36)33-15-7-10-25(16-22)31(28)40-2/h3-5,8-9,16,18,23,26-27H,6-7,10-15,17,19-21H2,1-2H3,(H,33,36)/t23-,26+,27-/m0/s1
InChIKeyVGLWVYUVWQHVGK-RNJDCESWSA-N
XLogP3.86
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione with MolForge

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Related Compounds

(1R,2S,21S)-12,13-dimethoxy-23-(1-methyl-2-oxopyridine-4-carbonyl)-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162638854
N-[4-[(1R,2S,21S)-12,13-dimethoxy-6,18-dioxo-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-23-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 162634927
(1R,2S,21S)-23-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162628152
(1R,2S,21S)-23-[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162627900
(1R,2S,21S)-23-[3-(2-ethylimidazol-1-yl)propanoyl]-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione
CID 162634464
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
(1R,2R,9S)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 110195019
(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804419
(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194948
(1R,2S,8S,11R,15S)-17-benzoyl-11-methyl-8-(2-phenylethyl)-7,10,13,17-tetrazatricyclo[13.3.1.02,13]nonadecane-6,9,12-trione
CID 157013556
11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171154216
(2R)-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804806

Frequently Asked Questions

What is the IUPAC name of (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
The IUPAC name of (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione (CID 162638407) is (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione.
What is the SMILES notation for (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
The canonical SMILES for (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione is COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccccc4)C3)CN1C(=O)CC2.
What is the InChIKey of (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
The InChIKey is VGLWVYUVWQHVGK-RNJDCESWSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-39-28-18-22-13-14-30(37)35-20-23-17-26(21-34(19-23)32(38)24-8-4-3-5-9-24)27(35)11-6-12-29(36)33-15-7-10-25(16-22)31(28)40-2/h3-5,8-9,16,18,23,26-27H,6-7,10-15,17,19-21H2,1-2H3,(H,33,36)/t23-,26+,27-/m0/s1.
What are the key properties of (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione?
(1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione has a molecular weight of 547.70 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,21S)-23-benzoyl-12,13-dimethoxy-7,19,23-triazatetracyclo[19.3.1.111,15.02,19]hexacosa-11,13,15(26)-triene-6,18-dione is sourced from PubChem (CID 162638407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).