[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol

C27H31N5O2 — CID 118664242

IUPAC[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(C3CCOCC3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H31N5O2/c1-2-5-23(28)25-8-4-7-24(31-25)19-14-21(18-10-12-34-13-11-18)22-16-29-32(26(22)15-19)27-9-3-6-20(17-33)30-27/h3-4,6-9,14-16,18,23,33H,2,5,10-13,17,28H2,1H3/t23-/m0/s1
InChIKeyVWSQOXZBRQDOBP-QHCPKHFHSA-N
MW457.58 g/mol
LogP4.67
Rot. Bonds7

About [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol

[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol (PubChem CID 118664242) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol
PubChem CID118664242
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol
SMILESCCC[C@H](N)c1cccc(-c2cc(C3CCOCC3)c3cnn(-c4cccc(CO)n4)c3c2)n1
InChIInChI=1S/C27H31N5O2/c1-2-5-23(28)25-8-4-7-24(31-25)19-14-21(18-10-12-34-13-11-18)22-16-29-32(26(22)15-19)27-9-3-6-20(17-33)30-27/h3-4,6-9,14-16,18,23,33H,2,5,10-13,17,28H2,1H3/t23-/m0/s1
InChIKeyVWSQOXZBRQDOBP-QHCPKHFHSA-N
XLogP4.67
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol (CID 118664242) is [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol is CCC[C@H](N)c1cccc(-c2cc(C3CCOCC3)c3cnn(-c4cccc(CO)n4)c3c2)n1.
What is the InChIKey of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is VWSQOXZBRQDOBP-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-2-5-23(28)25-8-4-7-24(31-25)19-14-21(18-10-12-34-13-11-18)22-16-29-32(26(22)15-19)27-9-3-6-20(17-33)30-27/h3-4,6-9,14-16,18,23,33H,2,5,10-13,17,28H2,1H3/t23-/m0/s1.
What are the key properties of [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol?
[6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 457.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[6-[(1S)-1-aminobutyl]-2-pyridinyl]-4-(oxan-4-yl)indazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 118664242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).