methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate

C27H29N3O4 — CID 68531462

IUPACmethyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIInChI=1S/C27H29N3O4/c1-26(2,3)20-8-5-6-10-22(20)34-23-21(9-7-17-28-23)30-25(32)29-19-13-11-18(12-14-19)27(15-16-27)24(31)33-4/h5-14,17H,15-16H2,1-4H3,(H2,29,30,32)
InChIKeyPVTKCGCWROMNNL-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.02
Rot. Bonds6

About methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate (PubChem CID 68531462) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate
PubChem CID68531462
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Namemethyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1
InChIInChI=1S/C27H29N3O4/c1-26(2,3)20-8-5-6-10-22(20)34-23-21(9-7-17-28-23)30-25(32)29-19-13-11-18(12-14-19)27(15-16-27)24(31)33-4/h5-14,17H,15-16H2,1-4H3,(H2,29,30,32)
InChIKeyPVTKCGCWROMNNL-UHFFFAOYSA-N
XLogP6.02
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate (CID 68531462) is methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(NC(=O)Nc3cccnc3Oc3ccccc3C(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is PVTKCGCWROMNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-26(2,3)20-8-5-6-10-22(20)34-23-21(9-7-17-28-23)30-25(32)29-19-13-11-18(12-14-19)27(15-16-27)24(31)33-4/h5-14,17H,15-16H2,1-4H3,(H2,29,30,32).
What are the key properties of methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 68531462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).