2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid

C23H30N2O4S — CID 90979379

IUPAC2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid
SMILESCc1[nH]c2c(c1Cc1ccc(S(=O)(=O)N3CCCC3)cc1)C(CC(=O)O)CCCC2
InChIInChI=1S/C23H30N2O4S/c1-16-20(23-18(15-22(26)27)6-2-3-7-21(23)24-16)14-17-8-10-19(11-9-17)30(28,29)25-12-4-5-13-25/h8-11,18,24H,2-7,12-15H2,1H3,(H,26,27)
InChIKeyZOOTWZWGRWQWER-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.98
Rot. Bonds6

About 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid

2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid (PubChem CID 90979379) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid
PubChem CID90979379
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid
SMILESCc1[nH]c2c(c1Cc1ccc(S(=O)(=O)N3CCCC3)cc1)C(CC(=O)O)CCCC2
InChIInChI=1S/C23H30N2O4S/c1-16-20(23-18(15-22(26)27)6-2-3-7-21(23)24-16)14-17-8-10-19(11-9-17)30(28,29)25-12-4-5-13-25/h8-11,18,24H,2-7,12-15H2,1H3,(H,26,27)
InChIKeyZOOTWZWGRWQWER-UHFFFAOYSA-N
XLogP3.98
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-4,5,6,7-tetrahydroindol-1-yl]acetic acid
CID 45254808
2-cyclopentyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 51197507
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119434972
1-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]piperidine-2-carboxylic acid
CID 119175715
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]cyclohexanecarboxamide
CID 30148136
1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 60552262
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid
CID 45473270
2-cyclopentyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7926292

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid?
The IUPAC name of 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid (CID 90979379) is 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid is Cc1[nH]c2c(c1Cc1ccc(S(=O)(=O)N3CCCC3)cc1)C(CC(=O)O)CCCC2.
What is the InChIKey of 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid?
The InChIKey is ZOOTWZWGRWQWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-16-20(23-18(15-22(26)27)6-2-3-7-21(23)24-16)14-17-8-10-19(11-9-17)30(28,29)25-12-4-5-13-25/h8-11,18,24H,2-7,12-15H2,1H3,(H,26,27).
What are the key properties of 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid?
2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid has a molecular weight of 430.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[b]pyrrol-4-yl]acetic acid is sourced from PubChem (CID 90979379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).