[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone

C21H29N3O4 — CID 155998439

IUPAC[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)n1
InChIInChI=1S/C21H29N3O4/c1-23-13-10-17(22-23)21(27)24-12-6-2-3-7-16-8-4-5-9-20(16)28-15-19(26)18(25)11-14-24/h4-5,8-10,13,18-19,25-26H,2-3,6-7,11-12,14-15H2,1H3/t18-,19+/m0/s1
InChIKeyMUABMSBOKRXALU-RBUKOAKNSA-N
MW387.48 g/mol
LogP1.78
Rot. Bonds1

About [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone

[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 155998439) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID155998439
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2CCCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)n1
InChIInChI=1S/C21H29N3O4/c1-23-13-10-17(22-23)21(27)24-12-6-2-3-7-16-8-4-5-9-20(16)28-15-19(26)18(25)11-14-24/h4-5,8-10,13,18-19,25-26H,2-3,6-7,11-12,14-15H2,1H3/t18-,19+/m0/s1
InChIKeyMUABMSBOKRXALU-RBUKOAKNSA-N
XLogP1.78
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone
CID 110070091
5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one
CID 155992401
1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one
CID 110070083
(1-methylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 19577577
2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone
CID 110070086
(3S)-N,N-dimethyl-1-(1-methylpyrazole-3-carbonyl)piperidine-3-carboxamide
CID 95828671
2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone
CID 110070079
[4-(aminomethyl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103115889
(4-methylpiperazin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 2172453
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110108608
(4R,5S)-8-[(2-propan-2-ylpyrazol-3-yl)methyl]-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5-diol
CID 155998416
(3-methylazetidin-1-yl)-(1-methylpyrazol-3-yl)methanone
CID 123809651

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone (CID 155998439) is [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2CCCCCc3ccccc3OC[C@@H](O)[C@@H](O)CC2)n1.
What is the InChIKey of [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is MUABMSBOKRXALU-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-23-13-10-17(22-23)21(27)24-12-6-2-3-7-16-8-4-5-9-20(16)28-15-19(26)18(25)11-14-24/h4-5,8-10,13,18-19,25-26H,2-3,6-7,11-12,14-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone?
[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 387.48 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 155998439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).