3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid

C31H36N2O5 — CID 110077047

IUPAC3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
SMILESCn1cc(CC(=O)N2CCC[C@]3(CO[C@H]4c5ccccc5O[C@](C)(CCC(=O)O)[C@@H]4C3)C2)c2ccccc21
InChIInChI=1S/C31H36N2O5/c1-30(14-12-28(35)36)24-17-31(20-37-29(24)23-9-4-6-11-26(23)38-30)13-7-15-33(19-31)27(34)16-21-18-32(2)25-10-5-3-8-22(21)25/h3-6,8-11,18,24,29H,7,12-17,19-20H2,1-2H3,(H,35,36)/t24-,29+,30-,31-/m1/s1
InChIKeyVXPRVSUCAMYDFF-XRAHJXPYSA-N
MW516.64 g/mol
LogP5.12
Rot. Bonds5

About 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid

3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid (PubChem CID 110077047) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
PubChem CID110077047
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC Name3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
SMILESCn1cc(CC(=O)N2CCC[C@]3(CO[C@H]4c5ccccc5O[C@](C)(CCC(=O)O)[C@@H]4C3)C2)c2ccccc21
InChIInChI=1S/C31H36N2O5/c1-30(14-12-28(35)36)24-17-31(20-37-29(24)23-9-4-6-11-26(23)38-30)13-7-15-33(19-31)27(34)16-21-18-32(2)25-10-5-3-8-22(21)25/h3-6,8-11,18,24,29H,7,12-17,19-20H2,1-2H3,(H,35,36)/t24-,29+,30-,31-/m1/s1
InChIKeyVXPRVSUCAMYDFF-XRAHJXPYSA-N
XLogP5.12
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S,4aS,5R,10bS)-1'-(3-cyclohexylpropanoyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
CID 110161475
3-[(3R,4aR,5R,10bR)-5-methyl-1'-(quinoline-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid
CID 110161140
3-[(3S,4aR,5S,10bR)-5-methyl-1'-(3-piperidin-1-ylpropanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
CID 110161087
3-[(4aR,5S,10bR)-1'-(5-tert-butyl-1H-pyrazole-3-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-5-yl]propanoic acid
CID 110161119
3-[(3S,4aR,5S,10bR)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
CID 110161077
1-[9-(2-methoxyethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-(1-methylindol-3-yl)ethanone
CID 56895188
3-[(3R)-1-[2-(1-methylindol-3-yl)acetyl]piperidin-3-yl]propanoic acid
CID 124697845
3-[(3S,4aR,5S,10bR)-5-methyl-1'-[3-[methyl(pyridin-3-ylmethyl)amino]propanoyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
CID 110161206
3-[(4aS,5R,10bS)-1'-(3,3-dimethylbutanoyl)-8-methoxy-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-5-yl]propanoic acid
CID 155988198
(5R)-7-methyl-2-[2-(1-methylindol-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 42291921
3-[(3S,4aR,5S,10bR)-1'-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-pyrrolidine]-5-yl]propanoic acid
CID 110161177
2-(1-methylindol-3-yl)-1-[(3S)-3-phenylazepan-1-yl]ethanone
CID 129409350

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
The IUPAC name of 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid (CID 110077047) is 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid is Cn1cc(CC(=O)N2CCC[C@]3(CO[C@H]4c5ccccc5O[C@](C)(CCC(=O)O)[C@@H]4C3)C2)c2ccccc21.
What is the InChIKey of 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
The InChIKey is VXPRVSUCAMYDFF-XRAHJXPYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-30(14-12-28(35)36)24-17-31(20-37-29(24)23-9-4-6-11-26(23)38-30)13-7-15-33(19-31)27(34)16-21-18-32(2)25-10-5-3-8-22(21)25/h3-6,8-11,18,24,29H,7,12-17,19-20H2,1-2H3,(H,35,36)/t24-,29+,30-,31-/m1/s1.
What are the key properties of 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid?
3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4aR,5R,10bR)-5-methyl-1'-[2-(1-methylindol-3-yl)acetyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid is sourced from PubChem (CID 110077047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).