1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone

C19H26N4O3 — CID 70716665

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone
SMILESO=C(Cn1cc2ccccc2n1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C19H26N4O3/c24-14-17-11-22(10-16(17)9-21-5-7-26-8-6-21)19(25)13-23-12-15-3-1-2-4-18(15)20-23/h1-4,12,16-17,24H,5-11,13-14H2/t16-,17-/m1/s1
InChIKeyDUBNNICTZLWLNY-IAGOWNOFSA-N
MW358.44 g/mol
LogP0.44
Rot. Bonds5

About 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone

1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone (PubChem CID 70716665) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone
PubChem CID70716665
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone
SMILESO=C(Cn1cc2ccccc2n1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C19H26N4O3/c24-14-17-11-22(10-16(17)9-21-5-7-26-8-6-21)19(25)13-23-12-15-3-1-2-4-18(15)20-23/h1-4,12,16-17,24H,5-11,13-14H2/t16-,17-/m1/s1
InChIKeyDUBNNICTZLWLNY-IAGOWNOFSA-N
XLogP0.44
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone (CID 70716665) is 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone is O=C(Cn1cc2ccccc2n1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone?
The InChIKey is DUBNNICTZLWLNY-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H26N4O3/c24-14-17-11-22(10-16(17)9-21-5-7-26-8-6-21)19(25)13-23-12-15-3-1-2-4-18(15)20-23/h1-4,12,16-17,24H,5-11,13-14H2/t16-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone?
1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone has a molecular weight of 358.44 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone is sourced from PubChem (CID 70716665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).