(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C36H40N4O6 — CID 155500032

IUPAC(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)Cc1c[nH]c3ccccc13)CCCNC(=O)[C@H]1CN(C(=O)CCOc3ccccc3)C[C@H]21
InChIInChI=1S/C36H40N4O6/c1-44-32-13-12-25-20-33(32)46-19-17-39(35(42)21-26-22-38-31-11-6-5-10-28(26)31)16-7-15-37-36(43)30-24-40(23-29(25)30)34(41)14-18-45-27-8-3-2-4-9-27/h2-6,8-13,20,22,29-30,38H,7,14-19,21,23-24H2,1H3,(H,37,43)/t29-,30+/m1/s1
InChIKeyRKLOMTQJMKVASS-IHLOFXLRSA-N
MW624.74 g/mol
LogP4.16
Rot. Bonds7

About (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155500032) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
PubChem CID155500032
Molecular FormulaC36H40N4O6
Molecular Weight624.74 g/mol
Exact Mass624.29
IUPAC Name(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)Cc1c[nH]c3ccccc13)CCCNC(=O)[C@H]1CN(C(=O)CCOc3ccccc3)C[C@H]21
InChIInChI=1S/C36H40N4O6/c1-44-32-13-12-25-20-33(32)46-19-17-39(35(42)21-26-22-38-31-11-6-5-10-28(26)31)16-7-15-37-36(43)30-24-40(23-29(25)30)34(41)14-18-45-27-8-3-2-4-9-27/h2-6,8-13,20,22,29-30,38H,7,14-19,21,23-24H2,1H3,(H,37,43)/t29-,30+/m1/s1
InChIKeyRKLOMTQJMKVASS-IHLOFXLRSA-N
XLogP4.16
TPSA113.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one with MolForge

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Related Compounds

(2S,6R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910552
(2S,6R)-12-(1,3-benzodioxole-5-carbonyl)-4-[2-(4-chlorophenyl)acetyl]-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155914344
3-[2-[(2S,6R)-4-[3-(dimethylamino)benzoyl]-17-methoxy-7-oxo-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-12-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 155914788
(2S,6R)-4-(1-benzothiophene-3-carbonyl)-17-methoxy-12-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
CID 155972100
(2S,6R)-12-(1H-indole-2-carbonyl)-17-methoxy-4-(5-methyl-1,2-oxazole-3-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155917991
(2S,6R)-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one;formic acid
CID 163340370
(2S,6R)-4-(1-benzothiophene-2-carbonyl)-17-methoxy-12-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155916589
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110397481
formic acid;(2S,6R)-17-methoxy-12-(4-methyl-1,3-thiazole-5-carbonyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155971559
(2S,6R)-12-(1-acetylpiperidine-4-carbonyl)-4-(5-chloropyridine-3-carbonyl)-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155909467
3-[(2S,6R)-7-oxo-4-(2-phenoxyacetyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-triene-12-carbonyl]benzonitrile
CID 155911519
N-(2,5-dimethoxyphenyl)-1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxamide
CID 42649593

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The IUPAC name of (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155500032) is (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.
What is the SMILES notation for (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The canonical SMILES for (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is COc1ccc2cc1OCCN(C(=O)Cc1c[nH]c3ccccc13)CCCNC(=O)[C@H]1CN(C(=O)CCOc3ccccc3)C[C@H]21.
What is the InChIKey of (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
The InChIKey is RKLOMTQJMKVASS-IHLOFXLRSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-44-32-13-12-25-20-33(32)46-19-17-39(35(42)21-26-22-38-31-11-6-5-10-28(26)31)16-7-15-37-36(43)30-24-40(23-29(25)30)34(41)14-18-45-27-8-3-2-4-9-27/h2-6,8-13,20,22,29-30,38H,7,14-19,21,23-24H2,1H3,(H,37,43)/t29-,30+/m1/s1.
What are the key properties of (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?
(2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 624.74 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-12-[2-(1H-indol-3-yl)acetyl]-17-methoxy-4-(3-phenoxypropanoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155500032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).