(1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

C19H31N5O — CID 46992156

IUPAC(1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESO[C@@]1(CN2CCC(Nc3ncccn3)CC2)CCCN2CCCC[C@@H]21
InChIInChI=1S/C19H31N5O/c25-19(8-3-12-24-11-2-1-5-17(19)24)15-23-13-6-16(7-14-23)22-18-20-9-4-10-21-18/h4,9-10,16-17,25H,1-3,5-8,11-15H2,(H,20,21,22)/t17-,19-/m1/s1
InChIKeyDVACLYGFTNCZSV-IEBWSBKVSA-N
MW345.49 g/mol
LogP1.73
Rot. Bonds4

About (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

(1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (PubChem CID 46992156) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.

Molecular Properties

Compound Name(1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
PubChem CID46992156
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name(1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESO[C@@]1(CN2CCC(Nc3ncccn3)CC2)CCCN2CCCC[C@@H]21
InChIInChI=1S/C19H31N5O/c25-19(8-3-12-24-11-2-1-5-17(19)24)15-23-13-6-16(7-14-23)22-18-20-9-4-10-21-18/h4,9-10,16-17,25H,1-3,5-8,11-15H2,(H,20,21,22)/t17-,19-/m1/s1
InChIKeyDVACLYGFTNCZSV-IEBWSBKVSA-N
XLogP1.73
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The IUPAC name of (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (CID 46992156) is (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.
What is the SMILES notation for (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The canonical SMILES for (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is O[C@@]1(CN2CCC(Nc3ncccn3)CC2)CCCN2CCCC[C@@H]21.
What is the InChIKey of (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The InChIKey is DVACLYGFTNCZSV-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H31N5O/c25-19(8-3-12-24-11-2-1-5-17(19)24)15-23-13-6-16(7-14-23)22-18-20-9-4-10-21-18/h4,9-10,16-17,25H,1-3,5-8,11-15H2,(H,20,21,22)/t17-,19-/m1/s1.
What are the key properties of (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
(1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol has a molecular weight of 345.49 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[4-(pyrimidin-2-ylamino)piperidin-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is sourced from PubChem (CID 46992156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).