2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid

C27H42N4O4 — CID 139826013

IUPAC2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(C[C@H]2CN3CCC(CC(=O)NCC(=O)O)C[C@@H]3CN2CCC2CCNCC2)cc1
InChIInChI=1S/C27H42N4O4/c1-35-25-4-2-21(3-5-25)14-23-18-31-13-9-22(16-26(32)29-17-27(33)34)15-24(31)19-30(23)12-8-20-6-10-28-11-7-20/h2-5,20,22-24,28H,6-19H2,1H3,(H,29,32)(H,33,34)/t22?,23-,24+/m0/s1
InChIKeyPPRMXSCEKODMJN-YDUIRMPASA-N
MW486.66 g/mol
LogP1.98
Rot. Bonds10

About 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid

2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid (PubChem CID 139826013) has the molecular formula C27H42N4O4 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid
PubChem CID139826013
Molecular FormulaC27H42N4O4
Molecular Weight486.66 g/mol
Exact Mass486.32
IUPAC Name2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid
SMILESCOc1ccc(C[C@H]2CN3CCC(CC(=O)NCC(=O)O)C[C@@H]3CN2CCC2CCNCC2)cc1
InChIInChI=1S/C27H42N4O4/c1-35-25-4-2-21(3-5-25)14-23-18-31-13-9-22(16-26(32)29-17-27(33)34)15-24(31)19-30(23)12-8-20-6-10-28-11-7-20/h2-5,20,22-24,28H,6-19H2,1H3,(H,29,32)(H,33,34)/t22?,23-,24+/m0/s1
InChIKeyPPRMXSCEKODMJN-YDUIRMPASA-N
XLogP1.98
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid (CID 139826013) is 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid is COc1ccc(C[C@H]2CN3CCC(CC(=O)NCC(=O)O)C[C@@H]3CN2CCC2CCNCC2)cc1.
What is the InChIKey of 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid?
The InChIKey is PPRMXSCEKODMJN-YDUIRMPASA-N. The full InChI is InChI=1S/C27H42N4O4/c1-35-25-4-2-21(3-5-25)14-23-18-31-13-9-22(16-26(32)29-17-27(33)34)15-24(31)19-30(23)12-8-20-6-10-28-11-7-20/h2-5,20,22-24,28H,6-19H2,1H3,(H,29,32)(H,33,34)/t22?,23-,24+/m0/s1.
What are the key properties of 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid?
2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid has a molecular weight of 486.66 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3S,9aR)-3-[(4-methoxyphenyl)methyl]-2-(2-piperidin-4-ylethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 139826013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).