(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

C41H49N7O6 — CID 135095996

IUPAC(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)CCc3cccnc3)CCCNC2=O)N(C(=O)c2cccc(Cn3nc(C)cc3C)c2)C1
InChIInChI=1S/C41H49N7O6/c1-28-21-29(2)48(45-28)26-31-9-6-11-33(22-31)41(52)47-27-34-24-35(47)40(51)44-17-4-5-19-46(38(49)15-12-30-10-7-16-42-25-30)20-8-18-43-39(50)32-13-14-36(53-3)37(23-32)54-34/h6-7,9-11,13-14,16,21-23,25,34-35H,4-5,8,12,15,17-20,24,26-27H2,1-3H3,(H,43,50)(H,44,51)/t34-,35-/m0/s1
InChIKeyKVVGUAHVKNRKRV-PXLJZGITSA-N
MW735.89 g/mol
LogP4.11
Rot. Bonds7

About (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (PubChem CID 135095996) has the molecular formula C41H49N7O6 and a molecular weight of 735.89 g/mol. Its IUPAC name is (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.

Molecular Properties

Compound Name(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
PubChem CID135095996
Molecular FormulaC41H49N7O6
Molecular Weight735.89 g/mol
Exact Mass735.37
IUPAC Name(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
SMILESCOc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)CCc3cccnc3)CCCNC2=O)N(C(=O)c2cccc(Cn3nc(C)cc3C)c2)C1
InChIInChI=1S/C41H49N7O6/c1-28-21-29(2)48(45-28)26-31-9-6-11-33(22-31)41(52)47-27-34-24-35(47)40(51)44-17-4-5-19-46(38(49)15-12-30-10-7-16-42-25-30)20-8-18-43-39(50)32-13-14-36(53-3)37(23-32)54-34/h6-7,9-11,13-14,16,21-23,25,34-35H,4-5,8,12,15,17-20,24,26-27H2,1-3H3,(H,43,50)(H,44,51)/t34-,35-/m0/s1
InChIKeyKVVGUAHVKNRKRV-PXLJZGITSA-N
XLogP4.11
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.89
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione with MolForge

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Related Compounds

(3S,6S)-5-(2,5-dimethylpyrazole-3-carbonyl)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135115968
(3S,6S)-5-(3,4-dihydro-2H-chromene-6-carbonyl)-22-methoxy-13-(oxane-4-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135093832
(3S,6S)-22-methoxy-5-(5-methyl-1,2-oxazole-3-carbonyl)-13-(5-methylthiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135095118
(10S)-14-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-23-methoxy-7-methyl-10-propan-2-yl-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162627759
(3S,6S)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-(5-fluoro-1H-indole-2-carbonyl)-22-methoxy-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135116805
(3S,6S)-22-methoxy-5-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl)-13-(thiophene-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione
CID 135101524
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[(2S)-2-methylpiperidin-1-yl]methanone
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CID 124576726
(2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid
CID 129382737
[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
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12-(4-methoxybenzoyl)-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162997443

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The IUPAC name of (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione (CID 135095996) is (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione.
What is the SMILES notation for (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The canonical SMILES for (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is COc1ccc2cc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)CCc3cccnc3)CCCNC2=O)N(C(=O)c2cccc(Cn3nc(C)cc3C)c2)C1.
What is the InChIKey of (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
The InChIKey is KVVGUAHVKNRKRV-PXLJZGITSA-N. The full InChI is InChI=1S/C41H49N7O6/c1-28-21-29(2)48(45-28)26-31-9-6-11-33(22-31)41(52)47-27-34-24-35(47)40(51)44-17-4-5-19-46(38(49)15-12-30-10-7-16-42-25-30)20-8-18-43-39(50)32-13-14-36(53-3)37(23-32)54-34/h6-7,9-11,13-14,16,21-23,25,34-35H,4-5,8,12,15,17-20,24,26-27H2,1-3H3,(H,43,50)(H,44,51)/t34-,35-/m0/s1.
What are the key properties of (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione?
(3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione has a molecular weight of 735.89 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-22-methoxy-13-(3-pyridin-3-ylpropanoyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione is sourced from PubChem (CID 135095996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).