[(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid

C35H37N5O4 — CID 170313754

IUPAC[(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid
SMILESC[C@@H]1C[C@H](N(C)C(=O)O)CCN1c1ccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c2c1
InChIInChI=1S/C35H37N5O4/c1-24-20-27(38(2)35(41)42)18-19-40(24)28-14-15-29-31(21-28)39(3)37-33(29)30-16-17-32(43-22-25-10-6-4-7-11-25)36-34(30)44-23-26-12-8-5-9-13-26/h4-17,21,24,27H,18-20,22-23H2,1-3H3,(H,41,42)/t24-,27-/m1/s1
InChIKeyUQZSAFLIXBPKHY-SHQCIBLASA-N
MW591.71 g/mol
LogP6.76
Rot. Bonds9

About [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid

[(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid (PubChem CID 170313754) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid
PubChem CID170313754
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Name[(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid
SMILESC[C@@H]1C[C@H](N(C)C(=O)O)CCN1c1ccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c2c1
InChIInChI=1S/C35H37N5O4/c1-24-20-27(38(2)35(41)42)18-19-40(24)28-14-15-29-31(21-28)39(3)37-33(29)30-16-17-32(43-22-25-10-6-4-7-11-25)36-34(30)44-23-26-12-8-5-9-13-26/h4-17,21,24,27H,18-20,22-23H2,1-3H3,(H,41,42)/t24-,27-/m1/s1
InChIKeyUQZSAFLIXBPKHY-SHQCIBLASA-N
XLogP6.76
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid?
The IUPAC name of [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid (CID 170313754) is [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid.
What is the SMILES notation for [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid?
The canonical SMILES for [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid is C[C@@H]1C[C@H](N(C)C(=O)O)CCN1c1ccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c2c1.
What is the InChIKey of [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid?
The InChIKey is UQZSAFLIXBPKHY-SHQCIBLASA-N. The full InChI is InChI=1S/C35H37N5O4/c1-24-20-27(38(2)35(41)42)18-19-40(24)28-14-15-29-31(21-28)39(3)37-33(29)30-16-17-32(43-22-25-10-6-4-7-11-25)36-34(30)44-23-26-12-8-5-9-13-26/h4-17,21,24,27H,18-20,22-23H2,1-3H3,(H,41,42)/t24-,27-/m1/s1.
What are the key properties of [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid?
[(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid has a molecular weight of 591.71 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 170313754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).