[1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate

C31H28N4O4 — CID 89483358

IUPAC[1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncc(OC(=O)O)cc12
InChIInChI=1S/C31H28N4O4/c1-21-6-5-15-32-27(21)20-34-16-13-31(14-17-34)26-18-25(39-30(37)38)19-33-28(26)35(29(31)36)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-12,15,18-19H,13-14,16-17,20H2,1H3,(H,37,38)
InChIKeyXCVWFIPTLQVMFH-UHFFFAOYSA-N
MW520.59 g/mol
LogP5.72
Rot. Bonds5

About [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate

[1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate (PubChem CID 89483358) has the molecular formula C31H28N4O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate
PubChem CID89483358
Molecular FormulaC31H28N4O4
Molecular Weight520.59 g/mol
Exact Mass520.21
IUPAC Name[1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncc(OC(=O)O)cc12
InChIInChI=1S/C31H28N4O4/c1-21-6-5-15-32-27(21)20-34-16-13-31(14-17-34)26-18-25(39-30(37)38)19-33-28(26)35(29(31)36)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-12,15,18-19H,13-14,16-17,20H2,1H3,(H,37,38)
InChIKeyXCVWFIPTLQVMFH-UHFFFAOYSA-N
XLogP5.72
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate?
The IUPAC name of [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate (CID 89483358) is [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate?
The canonical SMILES for [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate is Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ncc(OC(=O)O)cc12.
What is the InChIKey of [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate?
The InChIKey is XCVWFIPTLQVMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O4/c1-21-6-5-15-32-27(21)20-34-16-13-31(14-17-34)26-18-25(39-30(37)38)19-33-28(26)35(29(31)36)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-12,15,18-19H,13-14,16-17,20H2,1H3,(H,37,38).
What are the key properties of [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate?
[1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate has a molecular weight of 520.59 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methyl-2-pyridinyl)methyl]-2'-oxo-1'-(4-phenylphenyl)spiro[piperidine-4,3'-pyrrolo[2,3-b]pyridine]-5'-yl] hydrogen carbonate is sourced from PubChem (CID 89483358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).