(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

C32H42N4O6 — CID 162638854

IUPAC(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
SMILESCOc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccn(C)c(=O)c4)C3)CN1C(=O)CC2
InChIInChI=1S/C32H42N4O6/c1-34-13-11-24(17-30(34)39)32(40)35-18-22-15-25(20-35)26-7-4-8-28(37)33-12-5-6-23-14-21(9-10-29(38)36(26)19-22)16-27(41-2)31(23)42-3/h11,13-14,16-17,22,25-26H,4-10,12,15,18-20H2,1-3H3,(H,33,37)/t22-,25+,26-/m0/s1
InChIKeyZCKQBXGFNAGJPE-DFCKQENNSA-N
MW578.71 g/mol
LogP2.56
Rot. Bonds3

About (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

(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 (PubChem CID 162638854) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162638854
Molecular FormulaC32H42N4O6
Molecular Weight578.71 g/mol
Exact Mass578.31
IUPAC Name(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
SMILESCOc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccn(C)c(=O)c4)C3)CN1C(=O)CC2
InChIInChI=1S/C32H42N4O6/c1-34-13-11-24(17-30(34)39)32(40)35-18-22-15-25(20-35)26-7-4-8-28(37)33-12-5-6-23-14-21(9-10-29(38)36(26)19-22)16-27(41-2)31(23)42-3/h11,13-14,16-17,22,25-26H,4-10,12,15,18-20H2,1-3H3,(H,33,37)/t22-,25+,26-/m0/s1
InChIKeyZCKQBXGFNAGJPE-DFCKQENNSA-N
XLogP2.56
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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-[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,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,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804419
(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56862805
6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl)-4H-1,4-benzoxazin-3-one
CID 163075041
11-(6-methoxy-1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152557
11-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171154216
(1R,2R,9S)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 110195019

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4ccn(C)c(=O)c4)C3)CN1C(=O)CC2.
What is the InChIKey of (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?
The InChIKey is ZCKQBXGFNAGJPE-DFCKQENNSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-34-13-11-24(17-30(34)39)32(40)35-18-22-15-25(20-35)26-7-4-8-28(37)33-12-5-6-23-14-21(9-10-29(38)36(26)19-22)16-27(41-2)31(23)42-3/h11,13-14,16-17,22,25-26H,4-10,12,15,18-20H2,1-3H3,(H,33,37)/t22-,25+,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 578.71 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162638854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).