(2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one

C33H34N6O5 — CID 171152152

IUPAC(2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)c1cnc3ccnn3c1C)CCNC(=O)[C@H]1CN(C(=O)C=Cc3ccccc3)C[C@H]21
InChIInChI=1S/C33H34N6O5/c1-22-25(19-35-30-12-13-36-39(22)30)33(42)37-15-14-34-32(41)27-21-38(31(40)11-8-23-6-4-3-5-7-23)20-26(27)24-9-10-28(43-2)29(18-24)44-17-16-37/h3-13,18-19,26-27H,14-17,20-21H2,1-2H3,(H,34,41)/t26-,27+/m1/s1
InChIKeyWUBNNIMOVHTJTR-SXOMAYOGSA-N
MW594.67 g/mol
LogP2.95
Rot. Bonds4

About (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one

(2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one (PubChem CID 171152152) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one.

Molecular Properties

Compound Name(2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one
PubChem CID171152152
Molecular FormulaC33H34N6O5
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Name(2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one
SMILESCOc1ccc2cc1OCCN(C(=O)c1cnc3ccnn3c1C)CCNC(=O)[C@H]1CN(C(=O)C=Cc3ccccc3)C[C@H]21
InChIInChI=1S/C33H34N6O5/c1-22-25(19-35-30-12-13-36-39(22)30)33(42)37-15-14-34-32(41)27-21-38(31(40)11-8-23-6-4-3-5-7-23)20-26(27)24-9-10-28(43-2)29(18-24)44-17-16-37/h3-13,18-19,26-27H,14-17,20-21H2,1-2H3,(H,34,41)/t26-,27+/m1/s1
InChIKeyWUBNNIMOVHTJTR-SXOMAYOGSA-N
XLogP2.95
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one with MolForge

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Related Compounds

(2S,6R)-17-methoxy-12-(1-methylindazole-3-carbonyl)-4-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 156584816
(2S,6R)-12-(2-indazol-1-ylacetyl)-4-(3-phenylprop-2-enoyl)-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 171152150
(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-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-(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
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-[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
(2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918704
(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
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 50965530
acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 166600249

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one?
The IUPAC name of (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one (CID 171152152) is (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one.
What is the SMILES notation for (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one?
The canonical SMILES for (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one is COc1ccc2cc1OCCN(C(=O)c1cnc3ccnn3c1C)CCNC(=O)[C@H]1CN(C(=O)C=Cc3ccccc3)C[C@H]21.
What is the InChIKey of (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one?
The InChIKey is WUBNNIMOVHTJTR-SXOMAYOGSA-N. The full InChI is InChI=1S/C33H34N6O5/c1-22-25(19-35-30-12-13-36-39(22)30)33(42)37-15-14-34-32(41)27-21-38(31(40)11-8-23-6-4-3-5-7-23)20-26(27)24-9-10-28(43-2)29(18-24)44-17-16-37/h3-13,18-19,26-27H,14-17,20-21H2,1-2H3,(H,34,41)/t26-,27+/m1/s1.
What are the key properties of (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one?
(2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one has a molecular weight of 594.67 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-16-methoxy-11-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(3-phenylprop-2-enoyl)-14-oxa-4,8,11-triazatricyclo[13.3.1.02,6]nonadeca-1(19),15,17-trien-7-one is sourced from PubChem (CID 171152152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).