9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C45H46N2O7 — CID 166550126

About 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 166550126) has the molecular formula C45H46N2O7 and a molecular weight of 726.87 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 166550126
• Molecular Formula: C45H46N2O7
• Molecular Weight: 726.87 g/mol
• Exact Mass: 726.33
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(C(OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2CCC(CO)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C45H46N2O7/c1-51-35-20-16-33(17-21-35)45(32-10-4-3-5-11-32,34-18-22-36(52-2)23-19-34)54-30-42(43(49)47-26-24-31(28-48)25-27-47)46-44(50)53-29-41-39-14-8-6-12-37(39)38-13-7-9-15-40(38)41/h3-23,31,41-42,48H,24-30H2,1-2H3,(H,46,50)/t42-/m0/s1
• InChIKey: PHJFYEPEHBSWQI-WBCKFURZSA-N
• XLogP: 7.15
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.87
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 166550126) is 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is COc1ccc(C(OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N2CCC(CO)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is PHJFYEPEHBSWQI-WBCKFURZSA-N. The full InChI is InChI=1S/C45H46N2O7/c1-51-35-20-16-33(17-21-35)45(32-10-4-3-5-11-32,34-18-22-36(52-2)23-19-34)54-30-42(43(49)47-26-24-31(28-48)25-27-47)46-44(50)53-29-41-39-14-8-6-12-37(39)38-13-7-9-15-40(38)41/h3-23,31,41-42,48H,24-30H2,1-2H3,(H,46,50)/t42-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 726.87 g/mol, XLogP of 7.15, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166550126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).