(1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol

C16H27N5O2 — CID 124733029

IUPAC(1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol
SMILESCOc1nc(N2CCCCCC2)nc(N2CC[C@@H]([C@@H](C)O)C2)n1
InChIInChI=1S/C16H27N5O2/c1-12(22)13-7-10-21(11-13)15-17-14(18-16(19-15)23-2)20-8-5-3-4-6-9-20/h12-13,22H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyKEALXVUGJXWRSK-CHWSQXEVSA-N
MW321.43 g/mol
LogP1.47
Rot. Bonds4

About (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol

(1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol (PubChem CID 124733029) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol
PubChem CID124733029
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name(1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol
SMILESCOc1nc(N2CCCCCC2)nc(N2CC[C@@H]([C@@H](C)O)C2)n1
InChIInChI=1S/C16H27N5O2/c1-12(22)13-7-10-21(11-13)15-17-14(18-16(19-15)23-2)20-8-5-3-4-6-9-20/h12-13,22H,3-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyKEALXVUGJXWRSK-CHWSQXEVSA-N
XLogP1.47
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol?
The IUPAC name of (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol (CID 124733029) is (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol is COc1nc(N2CCCCCC2)nc(N2CC[C@@H]([C@@H](C)O)C2)n1.
What is the InChIKey of (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol?
The InChIKey is KEALXVUGJXWRSK-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12(22)13-7-10-21(11-13)15-17-14(18-16(19-15)23-2)20-8-5-3-4-6-9-20/h12-13,22H,3-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol?
(1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol has a molecular weight of 321.43 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3R)-1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 124733029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).