tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate

C19H26ClN5O4 — CID 170760116

IUPACtert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate
SMILESCN(C)Cc1n[nH]c(=O)c2c(OCC3(NC(=O)OC(C)(C)C)CC3)nc(Cl)cc12
InChIInChI=1S/C19H26ClN5O4/c1-18(2,3)29-17(27)22-19(6-7-19)10-28-16-14-11(8-13(20)21-16)12(9-25(4)5)23-24-15(14)26/h8H,6-7,9-10H2,1-5H3,(H,22,27)(H,24,26)
InChIKeyDDZDIVFGVAGYSC-UHFFFAOYSA-N
MW423.90 g/mol
LogP2.47
Rot. Bonds6

About tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate

tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate (PubChem CID 170760116) has the molecular formula C19H26ClN5O4 and a molecular weight of 423.90 g/mol. Its IUPAC name is tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate
PubChem CID170760116
Molecular FormulaC19H26ClN5O4
Molecular Weight423.90 g/mol
Exact Mass423.17
IUPAC Nametert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate
SMILESCN(C)Cc1n[nH]c(=O)c2c(OCC3(NC(=O)OC(C)(C)C)CC3)nc(Cl)cc12
InChIInChI=1S/C19H26ClN5O4/c1-18(2,3)29-17(27)22-19(6-7-19)10-28-16-14-11(8-13(20)21-16)12(9-25(4)5)23-24-15(14)26/h8H,6-7,9-10H2,1-5H3,(H,22,27)(H,24,26)
InChIKeyDDZDIVFGVAGYSC-UHFFFAOYSA-N
XLogP2.47
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate (CID 170760116) is tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate is CN(C)Cc1n[nH]c(=O)c2c(OCC3(NC(=O)OC(C)(C)C)CC3)nc(Cl)cc12.
What is the InChIKey of tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate?
The InChIKey is DDZDIVFGVAGYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O4/c1-18(2,3)29-17(27)22-19(6-7-19)10-28-16-14-11(8-13(20)21-16)12(9-25(4)5)23-24-15(14)26/h8H,6-7,9-10H2,1-5H3,(H,22,27)(H,24,26).
What are the key properties of tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate?
tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate has a molecular weight of 423.90 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate is sourced from PubChem (CID 170760116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).