(2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid

C23H39N5O5 — CID 140737572

IUPAC(2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid
SMILESCOC1CCC(OC(=O)N2C[C@H](C)N(C(=O)O)C3CCC(C4CNN(C5CC5)C4)CC32)CN1
InChIInChI=1S/C23H39N5O5/c1-14-12-26(23(31)33-18-6-8-21(32-2)24-11-18)20-9-15(3-7-19(20)28(14)22(29)30)16-10-25-27(13-16)17-4-5-17/h14-21,24-25H,3-13H2,1-2H3,(H,29,30)/t14-,15?,16?,18?,19?,20?,21?/m0/s1
InChIKeyPNEFWFZSMYQNHD-YBDDXKNUSA-N
MW465.60 g/mol
LogP1.67
Rot. Bonds4

About (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid

(2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid (PubChem CID 140737572) has the molecular formula C23H39N5O5 and a molecular weight of 465.60 g/mol. Its IUPAC name is (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid
PubChem CID140737572
Molecular FormulaC23H39N5O5
Molecular Weight465.60 g/mol
Exact Mass465.30
IUPAC Name(2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid
SMILESCOC1CCC(OC(=O)N2C[C@H](C)N(C(=O)O)C3CCC(C4CNN(C5CC5)C4)CC32)CN1
InChIInChI=1S/C23H39N5O5/c1-14-12-26(23(31)33-18-6-8-21(32-2)24-11-18)20-9-15(3-7-19(20)28(14)22(29)30)16-10-25-27(13-16)17-4-5-17/h14-21,24-25H,3-13H2,1-2H3,(H,29,30)/t14-,15?,16?,18?,19?,20?,21?/m0/s1
InChIKeyPNEFWFZSMYQNHD-YBDDXKNUSA-N
XLogP1.67
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid?
The IUPAC name of (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid (CID 140737572) is (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid is COC1CCC(OC(=O)N2C[C@H](C)N(C(=O)O)C3CCC(C4CNN(C5CC5)C4)CC32)CN1.
What is the InChIKey of (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid?
The InChIKey is PNEFWFZSMYQNHD-YBDDXKNUSA-N. The full InChI is InChI=1S/C23H39N5O5/c1-14-12-26(23(31)33-18-6-8-21(32-2)24-11-18)20-9-15(3-7-19(20)28(14)22(29)30)16-10-25-27(13-16)17-4-5-17/h14-21,24-25H,3-13H2,1-2H3,(H,29,30)/t14-,15?,16?,18?,19?,20?,21?/m0/s1.
What are the key properties of (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid?
(2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid has a molecular weight of 465.60 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1-cyclopropylpyrazolidin-4-yl)-4-(6-methoxypiperidin-3-yl)oxycarbonyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 140737572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).