N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C45H62N6O8 — CID 134473245

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILES[H]/N=C/c1c(NC(C)C)cc(C2=CCN(C(=O)COCCOCCOCCOCCNC(=O)CC34CC5CC6CC(C3)C654)CC2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C45H62N6O8/c1-28(2)49-39-19-32(18-36(37(39)25-46)42(54)48-26-38-29(3)17-30(4)50-43(38)55)31-5-8-51(9-6-31)41(53)27-59-16-15-58-14-13-57-12-11-56-10-7-47-40(52)24-44-22-34-20-33-21-35(23-44)45(33,34)44/h5,17-19,25,28,33-35,46,49H,6-16,20-24,26-27H2,1-4H3,(H,47,52)(H,48,54)(H,50,55)/b46-25+
InChIKeyPBIAIPSOVHXMAQ-NQOISIGVSA-N
MW815.03 g/mol
LogP4.36
Rot. Bonds23

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 134473245) has the molecular formula C45H62N6O8 and a molecular weight of 815.03 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
PubChem CID134473245
Molecular FormulaC45H62N6O8
Molecular Weight815.03 g/mol
Exact Mass814.46
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
SMILES[H]/N=C/c1c(NC(C)C)cc(C2=CCN(C(=O)COCCOCCOCCOCCNC(=O)CC34CC5CC6CC(C3)C654)CC2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIInChI=1S/C45H62N6O8/c1-28(2)49-39-19-32(18-36(37(39)25-46)42(54)48-26-38-29(3)17-30(4)50-43(38)55)31-5-8-51(9-6-31)41(53)27-59-16-15-58-14-13-57-12-11-56-10-7-47-40(52)24-44-22-34-20-33-21-35(23-44)45(33,34)44/h5,17-19,25,28,33-35,46,49H,6-16,20-24,26-27H2,1-4H3,(H,47,52)(H,48,54)(H,50,55)/b46-25+
InChIKeyPBIAIPSOVHXMAQ-NQOISIGVSA-N
XLogP4.36
TPSA184.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500815.03
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 134473245) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is [H]/N=C/c1c(NC(C)C)cc(C2=CCN(C(=O)COCCOCCOCCOCCNC(=O)CC34CC5CC6CC(C3)C654)CC2)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
The InChIKey is PBIAIPSOVHXMAQ-NQOISIGVSA-N. The full InChI is InChI=1S/C45H62N6O8/c1-28(2)49-39-19-32(18-36(37(39)25-46)42(54)48-26-38-29(3)17-30(4)50-43(38)55)31-5-8-51(9-6-31)41(53)27-59-16-15-58-14-13-57-12-11-56-10-7-47-40(52)24-44-22-34-20-33-21-35(23-44)45(33,34)44/h5,17-19,25,28,33-35,46,49H,6-16,20-24,26-27H2,1-4H3,(H,47,52)(H,48,54)(H,50,55)/b46-25+.
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 815.03 g/mol, XLogP of 4.36, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-3-(propan-2-ylamino)-5-[1-[2-[2-[2-[2-[2-[[2-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 134473245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).