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

C30H32N2O5 — CID 110161140

IUPAC3-[(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
SMILESC[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)c4cccc5ncccc45)C3)C[C@H]21
InChIInChI=1S/C30H32N2O5/c1-29(14-12-26(33)34)23-17-30(19-36-27(23)22-7-2-3-11-25(22)37-29)13-6-16-32(18-30)28(35)21-8-4-10-24-20(21)9-5-15-31-24/h2-5,7-11,15,23,27H,6,12-14,16-19H2,1H3,(H,33,34)/t23-,27+,29-,30-/m1/s1
InChIKeyZDJKBHFFYQSMDA-QINSVBNNSA-N
MW500.60 g/mol
LogP5.25
Rot. Bonds4

About 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

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 (PubChem CID 110161140) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID110161140
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name3-[(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
SMILESC[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)c4cccc5ncccc45)C3)C[C@H]21
InChIInChI=1S/C30H32N2O5/c1-29(14-12-26(33)34)23-17-30(19-36-27(23)22-7-2-3-11-25(22)37-29)13-6-16-32(18-30)28(35)21-8-4-10-24-20(21)9-5-15-31-24/h2-5,7-11,15,23,27H,6,12-14,16-19H2,1H3,(H,33,34)/t23-,27+,29-,30-/m1/s1
InChIKeyZDJKBHFFYQSMDA-QINSVBNNSA-N
XLogP5.25
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)c4cccc5ncccc45)C3)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is ZDJKBHFFYQSMDA-QINSVBNNSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-29(14-12-26(33)34)23-17-30(19-36-27(23)22-7-2-3-11-25(22)37-29)13-6-16-32(18-30)28(35)21-8-4-10-24-20(21)9-5-15-31-24/h2-5,7-11,15,23,27H,6,12-14,16-19H2,1H3,(H,33,34)/t23-,27+,29-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 500.60 g/mol, XLogP of 5.25, 4 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'-(quinoline-5-carbonyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-5-yl]propanoic acid is sourced from PubChem (CID 110161140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).