3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one

C26H35N5O3 — CID 139370440

IUPAC3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C26H35N5O3/c1-20-15-23(32)30(19-28-20)18-26(34)11-13-29(17-25(26)9-5-6-10-25)24(33)31-14-12-27-16-22(31)21-7-3-2-4-8-21/h2-4,7-8,15,19,22,27,34H,5-6,9-14,16-18H2,1H3/t22-,26+/m0/s1
InChIKeyFTNDRPWYMUJHIP-BKMJKUGQSA-N
MW465.60 g/mol
LogP2.32
Rot. Bonds3

About 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one

3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one (PubChem CID 139370440) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one
PubChem CID139370440
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIInChI=1S/C26H35N5O3/c1-20-15-23(32)30(19-28-20)18-26(34)11-13-29(17-25(26)9-5-6-10-25)24(33)31-14-12-27-16-22(31)21-7-3-2-4-8-21/h2-4,7-8,15,19,22,27,34H,5-6,9-14,16-18H2,1H3/t22-,26+/m0/s1
InChIKeyFTNDRPWYMUJHIP-BKMJKUGQSA-N
XLogP2.32
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one (CID 139370440) is 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1.
What is the InChIKey of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one?
The InChIKey is FTNDRPWYMUJHIP-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-20-15-23(32)30(19-28-20)18-26(34)11-13-29(17-25(26)9-5-6-10-25)24(33)31-14-12-27-16-22(31)21-7-3-2-4-8-21/h2-4,7-8,15,19,22,27,34H,5-6,9-14,16-18H2,1H3/t22-,26+/m0/s1.
What are the key properties of 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one?
3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one has a molecular weight of 465.60 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(10S)-10-hydroxy-7-[(2R)-2-phenylpiperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 139370440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).