1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol

C26H30N6O2 — CID 118664025

IUPAC1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CCC(O)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C26H30N6O2/c1-2-5-21(27)23-8-4-7-22(30-23)17-12-24(31-11-10-19(34)15-31)20-14-28-32(25(20)13-17)26-9-3-6-18(16-33)29-26/h3-4,6-9,12-14,19,21,33-34H,2,5,10-11,15-16,27H2,1H3/t19?,21-/m0/s1
InChIKeySPMFOBUTSZDAND-QWAKEFERSA-N
MW458.57 g/mol
LogP3.35
Rot. Bonds7

About 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol

1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol (PubChem CID 118664025) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol
PubChem CID118664025
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol
SMILESCCC[C@H](N)c1cccc(-c2cc(N3CCC(O)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C26H30N6O2/c1-2-5-21(27)23-8-4-7-22(30-23)17-12-24(31-11-10-19(34)15-31)20-14-28-32(25(20)13-17)26-9-3-6-18(16-33)29-26/h3-4,6-9,12-14,19,21,33-34H,2,5,10-11,15-16,27H2,1H3/t19?,21-/m0/s1
InChIKeySPMFOBUTSZDAND-QWAKEFERSA-N
XLogP3.35
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol (CID 118664025) is 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol is CCC[C@H](N)c1cccc(-c2cc(N3CCC(O)C3)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol?
The InChIKey is SPMFOBUTSZDAND-QWAKEFERSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-2-5-21(27)23-8-4-7-22(30-23)17-12-24(31-11-10-19(34)15-31)20-14-28-32(25(20)13-17)26-9-3-6-18(16-33)29-26/h3-4,6-9,12-14,19,21,33-34H,2,5,10-11,15-16,27H2,1H3/t19?,21-/m0/s1.
What are the key properties of 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol?
1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol has a molecular weight of 458.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-1-[6-(hydroxymethyl)-2-pyridinyl]indazol-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118664025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).