(3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid

C40H45N5O4 — CID 170434850

About (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid

(3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid (PubChem CID 170434850) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid
• PubChem CID: 170434850
• Molecular Formula: C40H45N5O4
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.35
• IUPAC Name: (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid
• SMILES: C[C@@H]1CN(C(=O)O)CC[C@H]1CN1CCC(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c2)CC1
• InChI: InChI=1S/C40H45N5O4/c1-28-24-45(40(46)47)22-19-33(28)25-44-20-17-31(18-21-44)32-13-14-34-36(23-32)43(2)42-38(34)35-15-16-37(48-26-29-9-5-3-6-10-29)41-39(35)49-27-30-11-7-4-8-12-30/h3-16,23,28,31,33H,17-22,24-27H2,1-2H3,(H,46,47)/t28-,33+/m1/s1
• InChIKey: LAXQZXIBFFXENM-YDYNHKSESA-N
• XLogP: 7.61
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid?

The IUPAC name of (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid (CID 170434850) is (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid?

The canonical SMILES for (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)CC[C@H]1CN1CCC(c2ccc3c(-c4ccc(OCc5ccccc5)nc4OCc4ccccc4)nn(C)c3c2)CC1.

What is the InChIKey of (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid?

The InChIKey is LAXQZXIBFFXENM-YDYNHKSESA-N. The full InChI is InChI=1S/C40H45N5O4/c1-28-24-45(40(46)47)22-19-33(28)25-44-20-17-31(18-21-44)32-13-14-34-36(23-32)43(2)42-38(34)35-15-16-37(48-26-29-9-5-3-6-10-29)41-39(35)49-27-30-11-7-4-8-12-30/h3-16,23,28,31,33H,17-22,24-27H2,1-2H3,(H,46,47)/t28-,33+/m1/s1.

What are the key properties of (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid?

(3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid has a molecular weight of 659.83 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[[4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-1-yl]methyl]-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 170434850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).