3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide

C45H57N7O6 — CID 90867899

IUPAC3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cc(OCC4CC4)cc(C(=O)NCCCCCCCN4CCCC4COC)c3)c2)cc(NC(=O)Nc2c(O)cncc2C2CC2)c1=O
InChIInChI=1S/C45H57N7O6/c1-3-52-44(55)40(48-45(56)49-42-38(31-16-17-31)26-46-27-41(42)53)25-39(50-52)33-12-9-11-32(21-33)34-22-35(24-37(23-34)58-28-30-14-15-30)43(54)47-18-7-5-4-6-8-19-51-20-10-13-36(51)29-57-2/h9,11-12,21-27,30-31,36,53H,3-8,10,13-20,28-29H2,1-2H3,(H,47,54)(H2,46,48,49,56)
InChIKeyMFSXUQKETONZNU-UHFFFAOYSA-N
MW791.99 g/mol
LogP7.80
Rot. Bonds20

About 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide

3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide (PubChem CID 90867899) has the molecular formula C45H57N7O6 and a molecular weight of 791.99 g/mol. Its IUPAC name is 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide.

Molecular Properties

Compound Name3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide
PubChem CID90867899
Molecular FormulaC45H57N7O6
Molecular Weight791.99 g/mol
Exact Mass791.44
IUPAC Name3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide
SMILESCCn1nc(-c2cccc(-c3cc(OCC4CC4)cc(C(=O)NCCCCCCCN4CCCC4COC)c3)c2)cc(NC(=O)Nc2c(O)cncc2C2CC2)c1=O
InChIInChI=1S/C45H57N7O6/c1-3-52-44(55)40(48-45(56)49-42-38(31-16-17-31)26-46-27-41(42)53)25-39(50-52)33-12-9-11-32(21-33)34-22-35(24-37(23-34)58-28-30-14-15-30)43(54)47-18-7-5-4-6-8-19-51-20-10-13-36(51)29-57-2/h9,11-12,21-27,30-31,36,53H,3-8,10,13-20,28-29H2,1-2H3,(H,47,54)(H2,46,48,49,56)
InChIKeyMFSXUQKETONZNU-UHFFFAOYSA-N
XLogP7.80
TPSA159.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.99
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide?
The IUPAC name of 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide (CID 90867899) is 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide.
What is the SMILES notation for 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide?
The canonical SMILES for 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide is CCn1nc(-c2cccc(-c3cc(OCC4CC4)cc(C(=O)NCCCCCCCN4CCCC4COC)c3)c2)cc(NC(=O)Nc2c(O)cncc2C2CC2)c1=O.
What is the InChIKey of 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide?
The InChIKey is MFSXUQKETONZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N7O6/c1-3-52-44(55)40(48-45(56)49-42-38(31-16-17-31)26-46-27-41(42)53)25-39(50-52)33-12-9-11-32(21-33)34-22-35(24-37(23-34)58-28-30-14-15-30)43(54)47-18-7-5-4-6-8-19-51-20-10-13-36(51)29-57-2/h9,11-12,21-27,30-31,36,53H,3-8,10,13-20,28-29H2,1-2H3,(H,47,54)(H2,46,48,49,56).
What are the key properties of 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide?
3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide has a molecular weight of 791.99 g/mol, XLogP of 7.80, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[(3-cyclopropyl-5-hydroxy-4-pyridinyl)carbamoylamino]-1-ethyl-6-oxopyridazin-3-yl]phenyl]-5-(cyclopropylmethoxy)-N-[7-[2-(methoxymethyl)pyrrolidin-1-yl]heptyl]benzamide is sourced from PubChem (CID 90867899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).