(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid

C34H40N2O4 — CID 166978161

IUPAC(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1
InChIInChI=1S/C34H40N2O4/c1-22(23(2)33(37)38)25-7-6-24-9-11-30(40-31(24)19-25)27-8-10-29(26-12-16-35-32(20-26)39-3)28(18-27)21-36-17-5-4-13-34(36)14-15-34/h6-8,10,12,16,18-20,22-23,30H,4-5,9,11,13-15,17,21H2,1-3H3,(H,37,38)/t22-,23+,30?/m1/s1
InChIKeyREVINUUACGTQTA-YASULEFDSA-N
MW540.70 g/mol
LogP7.17
Rot. Bonds8

About (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid

(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid (PubChem CID 166978161) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid
PubChem CID166978161
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1
InChIInChI=1S/C34H40N2O4/c1-22(23(2)33(37)38)25-7-6-24-9-11-30(40-31(24)19-25)27-8-10-29(26-12-16-35-32(20-26)39-3)28(18-27)21-36-17-5-4-13-34(36)14-15-34/h6-8,10,12,16,18-20,22-23,30H,4-5,9,11,13-15,17,21H2,1-3H3,(H,37,38)/t22-,23+,30?/m1/s1
InChIKeyREVINUUACGTQTA-YASULEFDSA-N
XLogP7.17
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid?
The IUPAC name of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid (CID 166978161) is (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid?
The canonical SMILES for (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid is COc1cc(-c2ccc(C3CCc4ccc([C@H](C)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC23CC3)ccn1.
What is the InChIKey of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid?
The InChIKey is REVINUUACGTQTA-YASULEFDSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-22(23(2)33(37)38)25-7-6-24-9-11-30(40-31(24)19-25)27-8-10-29(26-12-16-35-32(20-26)39-3)28(18-27)21-36-17-5-4-13-34(36)14-15-34/h6-8,10,12,16,18-20,22-23,30H,4-5,9,11,13-15,17,21H2,1-3H3,(H,37,38)/t22-,23+,30?/m1/s1.
What are the key properties of (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid?
(2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid has a molecular weight of 540.70 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-[3-(4-azaspiro[2.5]octan-4-ylmethyl)-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylbutanoic acid is sourced from PubChem (CID 166978161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).