4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

C29H27N3O5 — CID 121481584

IUPAC4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)[C@]2(CCO3)C[C@H]2C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)cn1
InChIInChI=1S/C29H27N3O5/c1-36-26-10-8-21(17-31-26)20-7-9-25-22(14-20)29(11-12-37-25)15-23(29)28(35)32-24-13-18(16-30)5-6-19(24)3-2-4-27(33)34/h5-10,13-14,17,23H,2-4,11-12,15H2,1H3,(H,32,35)(H,33,34)/t23-,29-/m0/s1
InChIKeyBATIOXOHZJUKRZ-IADCTJSHSA-N
MW497.55 g/mol
LogP4.72
Rot. Bonds8

About 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid

4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (PubChem CID 121481584) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
PubChem CID121481584
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid
SMILESCOc1ccc(-c2ccc3c(c2)[C@]2(CCO3)C[C@H]2C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)cn1
InChIInChI=1S/C29H27N3O5/c1-36-26-10-8-21(17-31-26)20-7-9-25-22(14-20)29(11-12-37-25)15-23(29)28(35)32-24-13-18(16-30)5-6-19(24)3-2-4-27(33)34/h5-10,13-14,17,23H,2-4,11-12,15H2,1H3,(H,32,35)(H,33,34)/t23-,29-/m0/s1
InChIKeyBATIOXOHZJUKRZ-IADCTJSHSA-N
XLogP4.72
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The IUPAC name of 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid (CID 121481584) is 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is COc1ccc(-c2ccc3c(c2)[C@]2(CCO3)C[C@H]2C(=O)Nc2cc(C#N)ccc2CCCC(=O)O)cn1.
What is the InChIKey of 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
The InChIKey is BATIOXOHZJUKRZ-IADCTJSHSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-36-26-10-8-21(17-31-26)20-7-9-25-22(14-20)29(11-12-37-25)15-23(29)28(35)32-24-13-18(16-30)5-6-19(24)3-2-4-27(33)34/h5-10,13-14,17,23H,2-4,11-12,15H2,1H3,(H,32,35)(H,33,34)/t23-,29-/m0/s1.
What are the key properties of 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid?
4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid has a molecular weight of 497.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-2-[[(1'R,4S)-6-(6-methoxy-3-pyridinyl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carbonyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 121481584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).