(3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C23H35N3O4 — CID 154811663

IUPAC(3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1CCN(CCCOc2ccccc2CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)CC1
InChIInChI=1S/C23H35N3O4/c1-24-9-11-25(12-10-24)8-4-13-30-21-6-3-2-5-19(21)15-26-16-20-7-14-29-18-23(20,17-26)22(27)28/h2-3,5-6,20H,4,7-18H2,1H3,(H,27,28)/t20-,23+/m0/s1
InChIKeyXIIJIIOCTBOBCT-NZQKXSOJSA-N
MW417.55 g/mol
LogP1.63
Rot. Bonds8

About (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811663) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811663
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name(3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1CCN(CCCOc2ccccc2CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)CC1
InChIInChI=1S/C23H35N3O4/c1-24-9-11-25(12-10-24)8-4-13-30-21-6-3-2-5-19(21)15-26-16-20-7-14-29-18-23(20,17-26)22(27)28/h2-3,5-6,20H,4,7-18H2,1H3,(H,27,28)/t20-,23+/m0/s1
InChIKeyXIIJIIOCTBOBCT-NZQKXSOJSA-N
XLogP1.63
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aR)-2-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811740
(3aR,7aR)-2-[[2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811490
(3aS,6aR)-2-[(2-butoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045036
(3aR,7aR)-2-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811429
(3aR,7aR)-2-(2-propoxybenzoyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811353
[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-(oxan-4-yl)methanone
CID 138387472
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
(2S)-4-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]piperazine-2-carboxylic acid
CID 95539392
(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807431
(3R,4R)-4-cyclopropyl-3-methyl-1-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]piperidin-4-ol
CID 72877253
(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811980

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811663) is (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is CN1CCN(CCCOc2ccccc2CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)CC1.
What is the InChIKey of (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XIIJIIOCTBOBCT-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-24-9-11-25(12-10-24)8-4-13-30-21-6-3-2-5-19(21)15-26-16-20-7-14-29-18-23(20,17-26)22(27)28/h2-3,5-6,20H,4,7-18H2,1H3,(H,27,28)/t20-,23+/m0/s1.
What are the key properties of (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 417.55 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).