N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide

C44H51N5O4 — CID 10212289

IUPACN-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide
SMILESO=C(NC(CCCc1ccccc1)CCCc1ccccc1)C1CN(C[C@H](O)COc2cccc3ncccc23)CCN1C(=O)CCc1cccnc1
InChIInChI=1S/C44H51N5O4/c50-38(33-53-42-23-9-22-40-39(42)21-11-27-46-40)31-48-28-29-49(43(51)25-24-36-18-10-26-45-30-36)41(32-48)44(52)47-37(19-7-16-34-12-3-1-4-13-34)20-8-17-35-14-5-2-6-15-35/h1-6,9-15,18,21-23,26-27,30,37-38,41,50H,7-8,16-17,19-20,24-25,28-29,31-33H2,(H,47,52)/t38-,41?/m0/s1
InChIKeyYZBVZLWGYYVHAG-OTKZQKHGSA-N
MW713.92 g/mol
LogP6.05
Rot. Bonds18

About N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide

N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide (PubChem CID 10212289) has the molecular formula C44H51N5O4 and a molecular weight of 713.92 g/mol. Its IUPAC name is N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide
PubChem CID10212289
Molecular FormulaC44H51N5O4
Molecular Weight713.92 g/mol
Exact Mass713.39
IUPAC NameN-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide
SMILESO=C(NC(CCCc1ccccc1)CCCc1ccccc1)C1CN(C[C@H](O)COc2cccc3ncccc23)CCN1C(=O)CCc1cccnc1
InChIInChI=1S/C44H51N5O4/c50-38(33-53-42-23-9-22-40-39(42)21-11-27-46-40)31-48-28-29-49(43(51)25-24-36-18-10-26-45-30-36)41(32-48)44(52)47-37(19-7-16-34-12-3-1-4-13-34)20-8-17-35-14-5-2-6-15-35/h1-6,9-15,18,21-23,26-27,30,37-38,41,50H,7-8,16-17,19-20,24-25,28-29,31-33H2,(H,47,52)/t38-,41?/m0/s1
InChIKeyYZBVZLWGYYVHAG-OTKZQKHGSA-N
XLogP6.05
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide?
The IUPAC name of N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide (CID 10212289) is N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide.
What is the SMILES notation for N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide?
The canonical SMILES for N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide is O=C(NC(CCCc1ccccc1)CCCc1ccccc1)C1CN(C[C@H](O)COc2cccc3ncccc23)CCN1C(=O)CCc1cccnc1.
What is the InChIKey of N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide?
The InChIKey is YZBVZLWGYYVHAG-OTKZQKHGSA-N. The full InChI is InChI=1S/C44H51N5O4/c50-38(33-53-42-23-9-22-40-39(42)21-11-27-46-40)31-48-28-29-49(43(51)25-24-36-18-10-26-45-30-36)41(32-48)44(52)47-37(19-7-16-34-12-3-1-4-13-34)20-8-17-35-14-5-2-6-15-35/h1-6,9-15,18,21-23,26-27,30,37-38,41,50H,7-8,16-17,19-20,24-25,28-29,31-33H2,(H,47,52)/t38-,41?/m0/s1.
What are the key properties of N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide?
N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide has a molecular weight of 713.92 g/mol, XLogP of 6.05, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7-diphenylheptan-4-yl)-4-[(2S)-2-hydroxy-3-quinolin-5-yloxypropyl]-1-(3-pyridin-3-ylpropanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 10212289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).