N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide

C50H56N4O5 — CID 101244575

IUPACN-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide
SMILESO=C(CCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1)NC(CCCOCc1ccccc1)(CCCOCc1ccccc1)CCCOCc1ccccc1
InChIInChI=1S/C50H56N4O5/c55-49(26-14-35-59-44-36-47(45-24-10-12-30-51-45)53-48(37-44)46-25-11-13-31-52-46)54-50(27-15-32-56-38-41-18-4-1-5-19-41,28-16-33-57-39-42-20-6-2-7-21-42)29-17-34-58-40-43-22-8-3-9-23-43/h1-13,18-25,30-31,36-37H,14-17,26-29,32-35,38-40H2,(H,54,55)
InChIKeyUWTMLTYHHLMDPK-UHFFFAOYSA-N
MW793.02 g/mol
LogP10.21
Rot. Bonds26

About N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide

N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide (PubChem CID 101244575) has the molecular formula C50H56N4O5 and a molecular weight of 793.02 g/mol. Its IUPAC name is N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide.

Molecular Properties

Compound NameN-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide
PubChem CID101244575
Molecular FormulaC50H56N4O5
Molecular Weight793.02 g/mol
Exact Mass792.43
IUPAC NameN-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide
SMILESO=C(CCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1)NC(CCCOCc1ccccc1)(CCCOCc1ccccc1)CCCOCc1ccccc1
InChIInChI=1S/C50H56N4O5/c55-49(26-14-35-59-44-36-47(45-24-10-12-30-51-45)53-48(37-44)46-25-11-13-31-52-46)54-50(27-15-32-56-38-41-18-4-1-5-19-41,28-16-33-57-39-42-20-6-2-7-21-42)29-17-34-58-40-43-22-8-3-9-23-43/h1-13,18-25,30-31,36-37H,14-17,26-29,32-35,38-40H2,(H,54,55)
InChIKeyUWTMLTYHHLMDPK-UHFFFAOYSA-N
XLogP10.21
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide?
The IUPAC name of N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide (CID 101244575) is N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide.
What is the SMILES notation for N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide?
The canonical SMILES for N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide is O=C(CCCOc1cc(-c2ccccn2)nc(-c2ccccn2)c1)NC(CCCOCc1ccccc1)(CCCOCc1ccccc1)CCCOCc1ccccc1.
What is the InChIKey of N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide?
The InChIKey is UWTMLTYHHLMDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N4O5/c55-49(26-14-35-59-44-36-47(45-24-10-12-30-51-45)53-48(37-44)46-25-11-13-31-52-46)54-50(27-15-32-56-38-41-18-4-1-5-19-41,28-16-33-57-39-42-20-6-2-7-21-42)29-17-34-58-40-43-22-8-3-9-23-43/h1-13,18-25,30-31,36-37H,14-17,26-29,32-35,38-40H2,(H,54,55).
What are the key properties of N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide?
N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide has a molecular weight of 793.02 g/mol, XLogP of 10.21, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,7-bis(phenylmethoxy)-4-(3-phenylmethoxypropyl)heptan-4-yl]-4-[(2,6-dipyridin-2-yl-4-pyridinyl)oxy]butanamide is sourced from PubChem (CID 101244575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).