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

C27H45N5O4 — CID 138685846

IUPAC(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-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(Cn2cccn2)CO3)C1=O
InChIInChI=1S/C27H45N5O4/c1-19(2)13-23-25(33)32(12-9-28-23)24(14-20(3)4)26(34)31-11-7-27(15-21(31)5)35-17-22(18-36-27)16-30-10-6-8-29-30/h6,8,10,19-24,28H,7,9,11-18H2,1-5H3/t21-,22?,23-,24-,27?/m0/s1
InChIKeyAEVMNNRVPUFSIW-DLTXODPUSA-N
MW503.69 g/mol
LogP2.51
Rot. Bonds8

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

(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138685846) has the molecular formula C27H45N5O4 and a molecular weight of 503.69 g/mol. Its IUPAC name is (3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138685846
Molecular FormulaC27H45N5O4
Molecular Weight503.69 g/mol
Exact Mass503.35
IUPAC Name(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-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(Cn2cccn2)CO3)C1=O
InChIInChI=1S/C27H45N5O4/c1-19(2)13-23-25(33)32(12-9-28-23)24(14-20(3)4)26(34)31-11-7-27(15-21(31)5)35-17-22(18-36-27)16-30-10-6-8-29-30/h6,8,10,19-24,28H,7,9,11-18H2,1-5H3/t21-,22?,23-,24-,27?/m0/s1
InChIKeyAEVMNNRVPUFSIW-DLTXODPUSA-N
XLogP2.51
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-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)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138685846) is (3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-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(Cn2cccn2)CO3)C1=O.
What is the InChIKey of (3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is AEVMNNRVPUFSIW-DLTXODPUSA-N. The full InChI is InChI=1S/C27H45N5O4/c1-19(2)13-23-25(33)32(12-9-28-23)24(14-20(3)4)26(34)31-11-7-27(15-21(31)5)35-17-22(18-36-27)16-30-10-6-8-29-30/h6,8,10,19-24,28H,7,9,11-18H2,1-5H3/t21-,22?,23-,24-,27?/m0/s1.
What are the key properties of (3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 503.69 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-4-methyl-1-[(10S)-10-methyl-3-(pyrazol-1-ylmethyl)-1,5-dioxa-9-azaspiro[5.5]undecan-9-yl]-1-oxopentan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138685846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).