(4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol

C22H33N3O4 — CID 155998319

IUPAC(4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol
SMILESCO[C@H]1CN(Cc2c(C)n[nH]c2C)CCCCc2ccccc2OC[C@@H](O)[C@H]1O
InChIInChI=1S/C22H33N3O4/c1-15-18(16(2)24-23-15)12-25-11-7-6-9-17-8-4-5-10-20(17)29-14-19(26)22(27)21(13-25)28-3/h4-5,8,10,19,21-22,26-27H,6-7,9,11-14H2,1-3H3,(H,23,24)/t19-,21+,22-/m1/s1
InChIKeyMZKWFEUVHBJKRF-BAGYTPMASA-N
MW403.52 g/mol
LogP1.98
Rot. Bonds3

About (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol

(4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol (PubChem CID 155998319) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol.

Molecular Properties

Compound Name(4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol
PubChem CID155998319
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name(4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol
SMILESCO[C@H]1CN(Cc2c(C)n[nH]c2C)CCCCc2ccccc2OC[C@@H](O)[C@H]1O
InChIInChI=1S/C22H33N3O4/c1-15-18(16(2)24-23-15)12-25-11-7-6-9-17-8-4-5-10-20(17)29-14-19(26)22(27)21(13-25)28-3/h4-5,8,10,19,21-22,26-27H,6-7,9,11-14H2,1-3H3,(H,23,24)/t19-,21+,22-/m1/s1
InChIKeyMZKWFEUVHBJKRF-BAGYTPMASA-N
XLogP1.98
TPSA90.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol?
The IUPAC name of (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol (CID 155998319) is (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol.
What is the SMILES notation for (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol?
The canonical SMILES for (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol is CO[C@H]1CN(Cc2c(C)n[nH]c2C)CCCCc2ccccc2OC[C@@H](O)[C@H]1O.
What is the InChIKey of (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol?
The InChIKey is MZKWFEUVHBJKRF-BAGYTPMASA-N. The full InChI is InChI=1S/C22H33N3O4/c1-15-18(16(2)24-23-15)12-25-11-7-6-9-17-8-4-5-10-20(17)29-14-19(26)22(27)21(13-25)28-3/h4-5,8,10,19,21-22,26-27H,6-7,9,11-14H2,1-3H3,(H,23,24)/t19-,21+,22-/m1/s1.
What are the key properties of (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol?
(4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol has a molecular weight of 403.52 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol is sourced from PubChem (CID 155998319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).