[(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone

C35H28N4O5 — CID 122633391

IUPAC[(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4C(=O)c4cccnc4)C[C@@]4(O)[C@@H](C2)N(C(=O)c2cccnc2)CC[C@]314
InChIInChI=1S/C35H28N4O5/c1-43-26-11-10-20-16-27-35(42)17-24-23-8-2-3-9-25(23)39(33(41)22-7-5-14-37-19-22)29(24)31-34(35,28(20)30(26)44-31)12-15-38(27)32(40)21-6-4-13-36-18-21/h2-11,13-14,18-19,27,31,42H,12,15-17H2,1H3/t27-,31+,34+,35-/m1/s1
InChIKeyDFEPIBPSRAGAIE-DOGNBNGISA-N
MW584.63 g/mol
LogP4.26
Rot. Bonds3

About [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone

[(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone (PubChem CID 122633391) has the molecular formula C35H28N4O5 and a molecular weight of 584.63 g/mol. Its IUPAC name is [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone
PubChem CID122633391
Molecular FormulaC35H28N4O5
Molecular Weight584.63 g/mol
Exact Mass584.21
IUPAC Name[(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone
SMILESCOc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4C(=O)c4cccnc4)C[C@@]4(O)[C@@H](C2)N(C(=O)c2cccnc2)CC[C@]314
InChIInChI=1S/C35H28N4O5/c1-43-26-11-10-20-16-27-35(42)17-24-23-8-2-3-9-25(23)39(33(41)22-7-5-14-37-19-22)29(24)31-34(35,28(20)30(26)44-31)12-15-38(27)32(40)21-6-4-13-36-18-21/h2-11,13-14,18-19,27,31,42H,12,15-17H2,1H3/t27-,31+,34+,35-/m1/s1
InChIKeyDFEPIBPSRAGAIE-DOGNBNGISA-N
XLogP4.26
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

1-[(1S,22R)-5-amino-2-hydroxy-17-methoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-23-yl]ethanone
CID 91266347
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-11-ethyl-16-methoxy-9-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 42608514
N-[(1S)-2-hydroxy-17-methoxy-23-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-yl]acetamide
CID 136660945
(1S,22S)-17-methoxy-23-methyl-5-(methylamino)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930029
(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130467441
(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 122633379
(1S,22S)-23-(cyclopropylmethyl)-5,17-dimethoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930070
(1S,25R)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaen-2-ol
CID 54268759
[(1S,2S,13R,21R)-11-[(3-acetamidophenyl)methyl]-22-(cyclopropylmethyl)-2-hydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-yl] acetate
CID 10416195
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone (CID 122633391) is [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone is COc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4C(=O)c4cccnc4)C[C@@]4(O)[C@@H](C2)N(C(=O)c2cccnc2)CC[C@]314.
What is the InChIKey of [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone?
The InChIKey is DFEPIBPSRAGAIE-DOGNBNGISA-N. The full InChI is InChI=1S/C35H28N4O5/c1-43-26-11-10-20-16-27-35(42)17-24-23-8-2-3-9-25(23)39(33(41)22-7-5-14-37-19-22)29(24)31-34(35,28(20)30(26)44-31)12-15-38(27)32(40)21-6-4-13-36-18-21/h2-11,13-14,18-19,27,31,42H,12,15-17H2,1H3/t27-,31+,34+,35-/m1/s1.
What are the key properties of [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone?
[(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone has a molecular weight of 584.63 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,13R,21R)-2-hydroxy-16-methoxy-11-(pyridine-3-carbonyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-22-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 122633391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).