(3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione

C37H44N6O7 — CID 135114641

IUPAC(3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione
SMILESCOc1cc2ccc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3occc3C)CCCNC(=O)CC2)N(C(=O)Cn2cc3ccccc3n2)C1
InChIInChI=1S/C37H44N6O7/c1-25-14-19-49-35(25)37(47)41-17-6-5-15-39-36(46)30-21-28(23-43(30)34(45)24-42-22-27-8-3-4-9-29(27)40-42)50-31-12-10-26(20-32(31)48-2)11-13-33(44)38-16-7-18-41/h3-4,8-10,12,14,19-20,22,28,30H,5-7,11,13,15-18,21,23-24H2,1-2H3,(H,38,44)(H,39,46)/t28-,30-/m0/s1
InChIKeyQQEICEQIUPWPNI-JDXGNMNLSA-N
MW684.79 g/mol
LogP3.49
Rot. Bonds4

About (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione

(3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione (PubChem CID 135114641) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 g/mol. Its IUPAC name is (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione.

Molecular Properties

Compound Name(3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione
PubChem CID135114641
Molecular FormulaC37H44N6O7
Molecular Weight684.79 g/mol
Exact Mass684.33
IUPAC Name(3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione
SMILESCOc1cc2ccc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3occc3C)CCCNC(=O)CC2)N(C(=O)Cn2cc3ccccc3n2)C1
InChIInChI=1S/C37H44N6O7/c1-25-14-19-49-35(25)37(47)41-17-6-5-15-39-36(46)30-21-28(23-43(30)34(45)24-42-22-27-8-3-4-9-29(27)40-42)50-31-12-10-26(20-32(31)48-2)11-13-33(44)38-16-7-18-41/h3-4,8-10,12,14,19-20,22,28,30H,5-7,11,13,15-18,21,23-24H2,1-2H3,(H,38,44)(H,39,46)/t28-,30-/m0/s1
InChIKeyQQEICEQIUPWPNI-JDXGNMNLSA-N
XLogP3.49
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.79
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione?
The IUPAC name of (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione (CID 135114641) is (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione.
What is the SMILES notation for (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione?
The canonical SMILES for (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione is COc1cc2ccc1O[C@H]1C[C@@H](C(=O)NCCCCN(C(=O)c3occc3C)CCCNC(=O)CC2)N(C(=O)Cn2cc3ccccc3n2)C1.
What is the InChIKey of (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione?
The InChIKey is QQEICEQIUPWPNI-JDXGNMNLSA-N. The full InChI is InChI=1S/C37H44N6O7/c1-25-14-19-49-35(25)37(47)41-17-6-5-15-39-36(46)30-21-28(23-43(30)34(45)24-42-22-27-8-3-4-9-29(27)40-42)50-31-12-10-26(20-32(31)48-2)11-13-33(44)38-16-7-18-41/h3-4,8-10,12,14,19-20,22,28,30H,5-7,11,13,15-18,21,23-24H2,1-2H3,(H,38,44)(H,39,46)/t28-,30-/m0/s1.
What are the key properties of (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione?
(3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione has a molecular weight of 684.79 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-(2-indazol-2-ylacetyl)-23-methoxy-13-(3-methylfuran-2-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[19.2.2.13,6]hexacosa-1(23),21,24-triene-7,18-dione is sourced from PubChem (CID 135114641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).