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

C55H67N7O12 — CID 89256879

IUPACN-[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
SMILESNC(CCCNC(=O)c1c(OCc2ccccc2)c(=O)ccn1CCO)(CCCNC(=O)c1c(OCc2ccccc2)c(=O)ccn1CCO)CCCNC(=O)c1c(OCC2C=CC=CC2)c(=O)ccn1CCO
InChIInChI=1S/C55H67N7O12/c56-55(22-10-25-57-52(69)46-49(43(66)19-28-60(46)31-34-63)72-37-40-13-4-1-5-14-40,23-11-26-58-53(70)47-50(44(67)20-29-61(47)32-35-64)73-38-41-15-6-2-7-16-41)24-12-27-59-54(71)48-51(45(68)21-30-62(48)33-36-65)74-39-42-17-8-3-9-18-42/h1-9,13-17,19-21,28-30,42,63-65H,10-12,18,22-27,31-39,56H2,(H,57,69)(H,58,70)(H,59,71)
InChIKeyBXBKFVSXVILWKQ-UHFFFAOYSA-N
MW1018.18 g/mol
LogP3.45
Rot. Bonds30

About 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

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 (PubChem CID 89256879) has the molecular formula C55H67N7O12 and a molecular weight of 1018.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID89256879
Molecular FormulaC55H67N7O12
Molecular Weight1018.18 g/mol
Exact Mass1017.48
IUPAC NameN-[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
SMILESNC(CCCNC(=O)c1c(OCc2ccccc2)c(=O)ccn1CCO)(CCCNC(=O)c1c(OCc2ccccc2)c(=O)ccn1CCO)CCCNC(=O)c1c(OCC2C=CC=CC2)c(=O)ccn1CCO
InChIInChI=1S/C55H67N7O12/c56-55(22-10-25-57-52(69)46-49(43(66)19-28-60(46)31-34-63)72-37-40-13-4-1-5-14-40,23-11-26-58-53(70)47-50(44(67)20-29-61(47)32-35-64)73-38-41-15-6-2-7-16-41)24-12-27-59-54(71)48-51(45(68)21-30-62(48)33-36-65)74-39-42-17-8-3-9-18-42/h1-9,13-17,19-21,28-30,42,63-65H,10-12,18,22-27,31-39,56H2,(H,57,69)(H,58,70)(H,59,71)
InChIKeyBXBKFVSXVILWKQ-UHFFFAOYSA-N
XLogP3.45
TPSA267.70 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.18
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(CCCNC(=O)c1c(OCc2ccccc2)c(=O)ccn1CCO)(CCCNC(=O)c1c(OCc2ccccc2)c(=O)ccn1CCO)CCCNC(=O)c1c(OCC2C=CC=CC2)c(=O)ccn1CCO.
What is the InChIKey of 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?
The InChIKey is BXBKFVSXVILWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67N7O12/c56-55(22-10-25-57-52(69)46-49(43(66)19-28-60(46)31-34-63)72-37-40-13-4-1-5-14-40,23-11-26-58-53(70)47-50(44(67)20-29-61(47)32-35-64)73-38-41-15-6-2-7-16-41)24-12-27-59-54(71)48-51(45(68)21-30-62(48)33-36-65)74-39-42-17-8-3-9-18-42/h1-9,13-17,19-21,28-30,42,63-65H,10-12,18,22-27,31-39,56H2,(H,57,69)(H,58,70)(H,59,71).
What are the key properties of 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?
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 has a molecular weight of 1018.18 g/mol, XLogP of 3.45, 30 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89256879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).