N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide

C98H97N7O15 — CID 25234953

IUPACN-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
SMILESNCC12CC3(CNC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(COc4ccccc4)Oc4ccccc4)CC(CNC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(COc4ccccc4)Oc4ccccc4)(C1)CC(CNC(=O)c1c(OCc4ccccc4)c(=O)ccn1CC(COc1ccccc1)Oc1ccccc1)(C2)C3
InChIInChI=1S/C98H97N7O15/c99-67-95-61-96(68-100-92(109)86-89(115-55-71-28-10-1-11-29-71)83(106)46-49-103(86)52-80(118-77-40-22-7-23-41-77)58-112-74-34-16-4-17-35-74)64-97(62-95,69-101-93(110)87-90(116-56-72-30-12-2-13-31-72)84(107)47-50-104(87)53-81(119-78-42-24-8-25-43-78)59-113-75-36-18-5-19-37-75)66-98(63-95,65-96)70-102-94(111)88-91(117-57-73-32-14-3-15-33-73)85(108)48-51-105(88)54-82(120-79-44-26-9-27-45-79)60-114-76-38-20-6-21-39-76/h1-51,80-82H,52-70,99H2,(H,100,109)(H,101,110)(H,102,111)
InChIKeyQCYTWZQSCGDRTP-UHFFFAOYSA-N
MW1612.89 g/mol
LogP14.36
Rot. Bonds40

About N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide

N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide (PubChem CID 25234953) has the molecular formula C98H97N7O15 and a molecular weight of 1612.89 g/mol. Its IUPAC name is N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
PubChem CID25234953
Molecular FormulaC98H97N7O15
Molecular Weight1612.89 g/mol
Exact Mass1611.70
IUPAC NameN-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
SMILESNCC12CC3(CNC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(COc4ccccc4)Oc4ccccc4)CC(CNC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(COc4ccccc4)Oc4ccccc4)(C1)CC(CNC(=O)c1c(OCc4ccccc4)c(=O)ccn1CC(COc1ccccc1)Oc1ccccc1)(C2)C3
InChIInChI=1S/C98H97N7O15/c99-67-95-61-96(68-100-92(109)86-89(115-55-71-28-10-1-11-29-71)83(106)46-49-103(86)52-80(118-77-40-22-7-23-41-77)58-112-74-34-16-4-17-35-74)64-97(62-95,69-101-93(110)87-90(116-56-72-30-12-2-13-31-72)84(107)47-50-104(87)53-81(119-78-42-24-8-25-43-78)59-113-75-36-18-5-19-37-75)66-98(63-95,65-96)70-102-94(111)88-91(117-57-73-32-14-3-15-33-73)85(108)48-51-105(88)54-82(120-79-44-26-9-27-45-79)60-114-76-38-20-6-21-39-76/h1-51,80-82H,52-70,99H2,(H,100,109)(H,101,110)(H,102,111)
InChIKeyQCYTWZQSCGDRTP-UHFFFAOYSA-N
XLogP14.36
TPSA262.39 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.89
LogP ≤ 514.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide with MolForge

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Related Compounds

N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 25234889
1-(2-hydroxyethyl)-4-oxo-3-phenylmethoxy-N-propylpyridine-2-carboxamide
CID 143761971
(2,5-dihydroxypyrrol-1-yl) 1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 137099620
N-[[(5R,7S)-3-[(6-azidohexanoylamino)methyl]-5,7-bis[3-oxo-3-[4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)-2-pyridinyl]propyl]-1-adamantyl]methyl]-4-oxo-3-phenylmethoxy-1-(2,3,4-trihydroxybutyl)pyridine-2-carboxamide
CID 58390586
N-[[(3S,5R)-3,5-bis[3-[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxy-2-pyridinyl]-3-oxopropyl]-7-[[6-(4-methyltriazol-1-yl)hexanoylamino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 58390553
1-amino-N-(4,4-dimethoxybutyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 70369313
4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
CID 58489013
1-amino-N-(oxan-4-ylmethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 147078331
1-amino-N-[2-(2-butoxy-2-methoxyethoxy)ethyl]-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 134484200
N-[4-amino-7-[[1-(2-hydroxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]-4-[3-[[1-(2-hydroxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]propyl]heptyl]-3-(cyclohexa-2,4-dien-1-ylmethoxy)-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide
CID 89256879
[6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid
CID 21091367
sodium;3-aminopropane-1,2-diol;1-[2,3-bis(phenylmethoxy)propyl]-2-methyl-3-phenylmethoxypyridin-4-one;1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carbaldehyde;1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid;1-(2,3-dihydroxypropyl)-2-methyl-3-phenylmethoxypyridin-4-one;hydride;2-methyl-3-phenylmethoxypyran-4-one
CID 162157050

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide (CID 25234953) is N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide is NCC12CC3(CNC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(COc4ccccc4)Oc4ccccc4)CC(CNC(=O)c4c(OCc5ccccc5)c(=O)ccn4CC(COc4ccccc4)Oc4ccccc4)(C1)CC(CNC(=O)c1c(OCc4ccccc4)c(=O)ccn1CC(COc1ccccc1)Oc1ccccc1)(C2)C3.
What is the InChIKey of N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide?
The InChIKey is QCYTWZQSCGDRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H97N7O15/c99-67-95-61-96(68-100-92(109)86-89(115-55-71-28-10-1-11-29-71)83(106)46-49-103(86)52-80(118-77-40-22-7-23-41-77)58-112-74-34-16-4-17-35-74)64-97(62-95,69-101-93(110)87-90(116-56-72-30-12-2-13-31-72)84(107)47-50-104(87)53-81(119-78-42-24-8-25-43-78)59-113-75-36-18-5-19-37-75)66-98(63-95,65-96)70-102-94(111)88-91(117-57-73-32-14-3-15-33-73)85(108)48-51-105(88)54-82(120-79-44-26-9-27-45-79)60-114-76-38-20-6-21-39-76/h1-51,80-82H,52-70,99H2,(H,100,109)(H,101,110)(H,102,111).
What are the key properties of N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide?
N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide has a molecular weight of 1612.89 g/mol, XLogP of 14.36, 40 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-diphenoxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide is sourced from PubChem (CID 25234953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).