(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C27H48N4O4 — CID 138685653

IUPAC(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC2)CO3)C1=O
InChIInChI=1S/C27H48N4O4/c1-19(2)13-23-25(32)31(12-8-28-23)24(14-20(3)4)26(33)30-11-7-27(15-21(30)5)34-17-22(18-35-27)16-29-9-6-10-29/h19-24,28H,6-18H2,1-5H3/t21-,22?,23-,24-,27?/m0/s1
InChIKeyLAABSHRXSDQZKO-DLTXODPUSA-N
MW492.71 g/mol
LogP2.32
Rot. Bonds8

About (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685653) has the molecular formula C27H48N4O4 and a molecular weight of 492.71 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685653
Molecular FormulaC27H48N4O4
Molecular Weight492.71 g/mol
Exact Mass492.37
IUPAC Name(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC2)CO3)C1=O
InChIInChI=1S/C27H48N4O4/c1-19(2)13-23-25(32)31(12-8-28-23)24(14-20(3)4)26(33)30-11-7-27(15-21(30)5)34-17-22(18-35-27)16-29-9-6-10-29/h19-24,28H,6-18H2,1-5H3/t21-,22?,23-,24-,27?/m0/s1
InChIKeyLAABSHRXSDQZKO-DLTXODPUSA-N
XLogP2.32
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685653) is (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)C)C(=O)N2CCC3(C[C@@H]2C)OCC(CN2CCC2)CO3)C1=O.
What is the InChIKey of (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is LAABSHRXSDQZKO-DLTXODPUSA-N. The full InChI is InChI=1S/C27H48N4O4/c1-19(2)13-23-25(32)31(12-8-28-23)24(14-20(3)4)26(33)30-11-7-27(15-21(30)5)34-17-22(18-35-27)16-29-9-6-10-29/h19-24,28H,6-18H2,1-5H3/t21-,22?,23-,24-,27?/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 492.71 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[(10S)-3-(azetidin-1-ylmethyl)-10-methyl-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-4-methyl-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).