(3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

C19H31N5O2 — CID 97397265

IUPAC(3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCOc1cc(N2CCC[C@@]3(C[C@@H](CN4CCN(C)CC4)CO3)C2)ncn1
InChIInChI=1S/C19H31N5O2/c1-22-6-8-23(9-7-22)12-16-11-19(26-13-16)4-3-5-24(14-19)17-10-18(25-2)21-15-20-17/h10,15-16H,3-9,11-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyYRAAQTGBBUVOHP-QFBILLFUSA-N
MW361.49 g/mol
LogP1.11
Rot. Bonds4

About (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane

(3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97397265) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
PubChem CID97397265
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name(3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
SMILESCOc1cc(N2CCC[C@@]3(C[C@@H](CN4CCN(C)CC4)CO3)C2)ncn1
InChIInChI=1S/C19H31N5O2/c1-22-6-8-23(9-7-22)12-16-11-19(26-13-16)4-3-5-24(14-19)17-10-18(25-2)21-15-20-17/h10,15-16H,3-9,11-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyYRAAQTGBBUVOHP-QFBILLFUSA-N
XLogP1.11
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane (CID 97397265) is (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is COc1cc(N2CCC[C@@]3(C[C@@H](CN4CCN(C)CC4)CO3)C2)ncn1.
What is the InChIKey of (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is YRAAQTGBBUVOHP-QFBILLFUSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-22-6-8-23(9-7-22)12-16-11-19(26-13-16)4-3-5-24(14-19)17-10-18(25-2)21-15-20-17/h10,15-16H,3-9,11-14H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane?
(3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 361.49 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-9-(6-methoxypyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97397265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).