trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate

C27H36N2O4 — CID 167661514

IUPACtrans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cnnc(OCC3CCC(C)CC3)c2)cc1[C@@H]1C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O4/c1-17-6-8-18(9-7-17)16-32-25-13-20(15-28-29-25)19-10-11-24(31-5)22(12-19)21-14-23(21)26(30)33-27(2,3)4/h10-13,15,17-18,21,23H,6-9,14,16H2,1-5H3/t17?,18?,21-,23+/m0/s1
InChIKeyDHBJPPRVZJZKTQ-ZDNGABSWSA-N
MW452.60 g/mol
LogP5.80
Rot. Bonds7

About trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate

trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate (PubChem CID 167661514) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate
PubChem CID167661514
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nametrans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cnnc(OCC3CCC(C)CC3)c2)cc1[C@@H]1C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C27H36N2O4/c1-17-6-8-18(9-7-17)16-32-25-13-20(15-28-29-25)19-10-11-24(31-5)22(12-19)21-14-23(21)26(30)33-27(2,3)4/h10-13,15,17-18,21,23H,6-9,14,16H2,1-5H3/t17?,18?,21-,23+/m0/s1
InChIKeyDHBJPPRVZJZKTQ-ZDNGABSWSA-N
XLogP5.80
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-6-[(1R,3E,5E)-6-(2,6-dimethyl-4-pyridazin-4-ylphenyl)-3-fluoro-2-methylidenecyclonona-3,5-dien-1-yl]oxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 89835965
Methyl 4-[[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]methyl]benzoate
CID 117699682
(1R,2R)-2-[2-methoxy-5-[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 149940008
(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethoxy)phenyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 150042320
(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 150783923
(1S,2S)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 150783924
(1R,2R)-2-[2-methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 151600197
(1R,2R)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 151846357
(1S,2S)-2-[2-ethoxy-5-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 151846358
2-[2-Methoxy-5-[6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 156430992
2-[2-Methoxy-5-[6-[[4-(trifluoromethyl)phenoxy]methyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 156430998
2-[2-Methoxy-5-[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 156431004

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate (CID 167661514) is trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate is COc1ccc(-c2cnnc(OCC3CCC(C)CC3)c2)cc1[C@@H]1C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is DHBJPPRVZJZKTQ-ZDNGABSWSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-17-6-8-18(9-7-17)16-32-25-13-20(15-28-29-25)19-10-11-24(31-5)22(12-19)21-14-23(21)26(30)33-27(2,3)4/h10-13,15,17-18,21,23H,6-9,14,16H2,1-5H3/t17?,18?,21-,23+/m0/s1.
What are the key properties of trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate?
trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-2-[2-methoxy-5-[6-[(4-methylcyclohexyl)methoxy]pyridazin-4-yl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167661514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).