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VAQ

C34H42N6O3 — CID 156619957

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-hydroxybenzamide
SMILESO=C(NC[C@]1(O)CCCN(c2cc(NCc3ccccc3)ncn2)C1)c1ccc(CN2CC3(CCC3)[C@@H]2C2CC2)cc1O
InChIInChI=1S/C34H42N6O3/c41-28-16-25(19-40-21-33(12-4-13-33)31(40)26-9-10-26)8-11-27(28)32(42)36-20-34(43)14-5-15-39(22-34)30-17-29(37-23-38-30)35-18-24-6-2-1-3-7-24/h1-3,6-8,11,16-17,23,26,31,41,43H,4-5,9-10,12-15,18-22H2,(H,36,42)(H,35,37,38)/t31-,34+/m0/s1
InChIKeySVGIQPUADMIIMK-AFPLUKJUSA-N
MW582.75 g/mol
LogP4.32
Rot. Bonds10

About VAQ

VAQ (PubChem CID 156619957) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[[(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameVAQ
PubChem CID156619957
Molecular FormulaC34H42N6O3
Molecular Weight582.75 g/mol
Exact Mass582.33
IUPAC NameN-[[(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-hydroxybenzamide
SMILESO=C(NC[C@]1(O)CCCN(c2cc(NCc3ccccc3)ncn2)C1)c1ccc(CN2CC3(CCC3)[C@@H]2C2CC2)cc1O
InChIInChI=1S/C34H42N6O3/c41-28-16-25(19-40-21-33(12-4-13-33)31(40)26-9-10-26)8-11-27(28)32(42)36-20-34(43)14-5-15-39(22-34)30-17-29(37-23-38-30)35-18-24-6-2-1-3-7-24/h1-3,6-8,11,16-17,23,26,31,41,43H,4-5,9-10,12-15,18-22H2,(H,36,42)(H,35,37,38)/t31-,34+/m0/s1
InChIKeySVGIQPUADMIIMK-AFPLUKJUSA-N
XLogP4.32
TPSA113.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of VAQ?
The IUPAC name of VAQ (CID 156619957) is N-[[(3R)-1-[6-(benzylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methyl]-4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-2-hydroxybenzamide.
What is the SMILES notation for VAQ?
The canonical SMILES for VAQ is O=C(NC[C@]1(O)CCCN(c2cc(NCc3ccccc3)ncn2)C1)c1ccc(CN2CC3(CCC3)[C@@H]2C2CC2)cc1O.
What is the InChIKey of VAQ?
The InChIKey is SVGIQPUADMIIMK-AFPLUKJUSA-N. The full InChI is InChI=1S/C34H42N6O3/c41-28-16-25(19-40-21-33(12-4-13-33)31(40)26-9-10-26)8-11-27(28)32(42)36-20-34(43)14-5-15-39(22-34)30-17-29(37-23-38-30)35-18-24-6-2-1-3-7-24/h1-3,6-8,11,16-17,23,26,31,41,43H,4-5,9-10,12-15,18-22H2,(H,36,42)(H,35,37,38)/t31-,34+/m0/s1.
What are the key properties of VAQ?
VAQ has a molecular weight of 582.75 g/mol, XLogP of 4.32, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for VAQ is sourced from PubChem (CID 156619957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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