(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

C37H52N6O6 — CID 162627900

IUPAC(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
SMILESCOc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cccnc4N4CCN(CCO)CC4)C3)CN1C(=O)CC2
InChIInChI=1S/C37H52N6O6/c1-48-32-22-26-10-11-34(46)43-24-27-21-29(31(43)8-3-9-33(45)38-12-4-6-28(20-26)35(32)49-2)25-42(23-27)37(47)30-7-5-13-39-36(30)41-16-14-40(15-17-41)18-19-44/h5,7,13,20,22,27,29,31,44H,3-4,6,8-12,14-19,21,23-25H2,1-2H3,(H,38,45)/t27-,29+,31-/m0/s1
InChIKeySUVJXXQMHZPPDP-DLTIGGJNSA-N
MW676.86 g/mol
LogP2.37
Rot. Bonds6

About (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

(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 (PubChem CID 162627900) has the molecular formula C37H52N6O6 and a molecular weight of 676.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162627900
Molecular FormulaC37H52N6O6
Molecular Weight676.86 g/mol
Exact Mass676.39
IUPAC Name(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
SMILESCOc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cccnc4N4CCN(CCO)CC4)C3)CN1C(=O)CC2
InChIInChI=1S/C37H52N6O6/c1-48-32-22-26-10-11-34(46)43-24-27-21-29(31(43)8-3-9-33(45)38-12-4-6-28(20-26)35(32)49-2)25-42(23-27)37(47)30-7-5-13-39-36(30)41-16-14-40(15-17-41)18-19-44/h5,7,13,20,22,27,29,31,44H,3-4,6,8-12,14-19,21,23-25H2,1-2H3,(H,38,45)/t27-,29+,31-/m0/s1
InChIKeySUVJXXQMHZPPDP-DLTIGGJNSA-N
XLogP2.37
TPSA127.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.86
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 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
(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
(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
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,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
(2R)-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804806
(2R)-11-[1-(2-methylpyridine-3-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804556
(3,5-dimethylpiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 84576814
2-[(1R,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-N-(3-pyrazol-1-ylpropyl)pyridine-3-carboxamide
CID 110195352
[(2S,3aS,6aS)-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methanone
CID 167933838
(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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2cc(c1OC)CCCNC(=O)CCC[C@H]1[C@@H]3C[C@@H](CN(C(=O)c4cccnc4N4CCN(CCO)CC4)C3)CN1C(=O)CC2.
What is the InChIKey of (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?
The InChIKey is SUVJXXQMHZPPDP-DLTIGGJNSA-N. The full InChI is InChI=1S/C37H52N6O6/c1-48-32-22-26-10-11-34(46)43-24-27-21-29(31(43)8-3-9-33(45)38-12-4-6-28(20-26)35(32)49-2)25-42(23-27)37(47)30-7-5-13-39-36(30)41-16-14-40(15-17-41)18-19-44/h5,7,13,20,22,27,29,31,44H,3-4,6,8-12,14-19,21,23-25H2,1-2H3,(H,38,45)/t27-,29+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 676.86 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162627900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).