(7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione

C28H33N5O6 — CID 157016045

IUPAC(7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)c1onc2ncccc12
InChIInChI=1S/C28H33N5O6/c1-37-22-14-17-7-10-23(34)31-16-20-9-8-19(15-24(35)29-11-3-5-18(13-17)25(22)38-2)33(20)28(36)26-21-6-4-12-30-27(21)32-39-26/h4,6,12-14,19-20H,3,5,7-11,15-16H2,1-2H3,(H,29,35)(H,31,34)/t19-,20+/m0/s1
InChIKeyOAIQSVZTJWRWOB-VQTJNVASSA-N
MW535.60 g/mol
LogP2.41
Rot. Bonds3

About (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione

(7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione (PubChem CID 157016045) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione.

Molecular Properties

Compound Name(7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
PubChem CID157016045
Molecular FormulaC28H33N5O6
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Name(7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
SMILESCOc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)c1onc2ncccc12
InChIInChI=1S/C28H33N5O6/c1-37-22-14-17-7-10-23(34)31-16-20-9-8-19(15-24(35)29-11-3-5-18(13-17)25(22)38-2)33(20)28(36)26-21-6-4-12-30-27(21)32-39-26/h4,6,12-14,19-20H,3,5,7-11,15-16H2,1-2H3,(H,29,35)(H,31,34)/t19-,20+/m0/s1
InChIKeyOAIQSVZTJWRWOB-VQTJNVASSA-N
XLogP2.41
TPSA135.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione with MolForge

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Related Compounds

(7R,10S)-18,19-dimethoxy-22-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
CID 157019894
(7R,10S)-22-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
CID 157018368
(7R,10S)-22-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-18,19-dimethoxy-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione
CID 157011993
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
CID 138808414
(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)-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)-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-[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
(10S)-22-methoxy-7-methyl-14-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.2.2.05,9]tetracosa-1(22),6,8,20,23-pentaene-12,19-dione
CID 163317168
(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
1-([1,2]oxazolo[3,4-b]pyridin-3-yl)ethanone
CID 71435116
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

Frequently Asked Questions

What is the IUPAC name of (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
The IUPAC name of (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione (CID 157016045) is (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione.
What is the SMILES notation for (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
The canonical SMILES for (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione is COc1cc2cc(c1OC)CCCNC(=O)C[C@@H]1CC[C@H](CNC(=O)CC2)N1C(=O)c1onc2ncccc12.
What is the InChIKey of (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
The InChIKey is OAIQSVZTJWRWOB-VQTJNVASSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-37-22-14-17-7-10-23(34)31-16-20-9-8-19(15-24(35)29-11-3-5-18(13-17)25(22)38-2)33(20)28(36)26-21-6-4-12-30-27(21)32-39-26/h4,6,12-14,19-20H,3,5,7-11,15-16H2,1-2H3,(H,29,35)(H,31,34)/t19-,20+/m0/s1.
What are the key properties of (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione?
(7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione has a molecular weight of 535.60 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S)-18,19-dimethoxy-22-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-5,13,22-triazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-4,12-dione is sourced from PubChem (CID 157016045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).