1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone

C22H33N5O2 — CID 72847968

IUPAC1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone
SMILESCN1CCN([C@H]2CCN(C(=O)Cn3cc4ccccc4n3)C[C@H]2CCCO)CC1
InChIInChI=1S/C22H33N5O2/c1-24-10-12-25(13-11-24)21-8-9-26(15-19(21)6-4-14-28)22(29)17-27-16-18-5-2-3-7-20(18)23-27/h2-3,5,7,16,19,21,28H,4,6,8-15,17H2,1H3/t19-,21+/m1/s1
InChIKeyNJUHZSXVGJCLKI-CTNGQTDRSA-N
MW399.54 g/mol
LogP1.27
Rot. Bonds6

About 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone

1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone (PubChem CID 72847968) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone
PubChem CID72847968
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone
SMILESCN1CCN([C@H]2CCN(C(=O)Cn3cc4ccccc4n3)C[C@H]2CCCO)CC1
InChIInChI=1S/C22H33N5O2/c1-24-10-12-25(13-11-24)21-8-9-26(15-19(21)6-4-14-28)22(29)17-27-16-18-5-2-3-7-20(18)23-27/h2-3,5,7,16,19,21,28H,4,6,8-15,17H2,1H3/t19-,21+/m1/s1
InChIKeyNJUHZSXVGJCLKI-CTNGQTDRSA-N
XLogP1.27
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone?
The IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone (CID 72847968) is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone?
The canonical SMILES for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone is CN1CCN([C@H]2CCN(C(=O)Cn3cc4ccccc4n3)C[C@H]2CCCO)CC1.
What is the InChIKey of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone?
The InChIKey is NJUHZSXVGJCLKI-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-24-10-12-25(13-11-24)21-8-9-26(15-19(21)6-4-14-28)22(29)17-27-16-18-5-2-3-7-20(18)23-27/h2-3,5,7,16,19,21,28H,4,6,8-15,17H2,1H3/t19-,21+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone?
1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone has a molecular weight of 399.54 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-indazol-2-ylethanone is sourced from PubChem (CID 72847968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).