(2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one

C18H25N5O2 — CID 58293332

IUPAC(2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one
SMILESCO[C@@H](C)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C18H25N5O2/c1-13(25-2)17(24)23-10-4-7-18(23)6-3-9-22(11-18)16-14-5-8-19-15(14)20-12-21-16/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,19,20,21)/t13-,18?/m0/s1
InChIKeyRAXMIPQLYQKWTP-FVRDMJKUSA-N
MW343.43 g/mol
LogP1.95
Rot. Bonds3

About (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one

(2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one (PubChem CID 58293332) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one
PubChem CID58293332
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one
SMILESCO[C@@H](C)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C18H25N5O2/c1-13(25-2)17(24)23-10-4-7-18(23)6-3-9-22(11-18)16-14-5-8-19-15(14)20-12-21-16/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,19,20,21)/t13-,18?/m0/s1
InChIKeyRAXMIPQLYQKWTP-FVRDMJKUSA-N
XLogP1.95
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one?
The IUPAC name of (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one (CID 58293332) is (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one is CO[C@@H](C)C(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one?
The InChIKey is RAXMIPQLYQKWTP-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13(25-2)17(24)23-10-4-7-18(23)6-3-9-22(11-18)16-14-5-8-19-15(14)20-12-21-16/h5,8,12-13H,3-4,6-7,9-11H2,1-2H3,(H,19,20,21)/t13-,18?/m0/s1.
What are the key properties of (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one?
(2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-1-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propan-1-one is sourced from PubChem (CID 58293332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).