methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate

C24H23ClN4O4 — CID 164916583

IUPACmethyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(NCc2ccc(C(=O)Nc3cc(OC)ccn3)c(Cl)c2)CC1c1ccccn1
InChIInChI=1S/C24H23ClN4O4/c1-32-16-8-10-27-21(12-16)29-22(30)17-7-6-15(11-19(17)25)14-28-24(23(31)33-2)13-18(24)20-5-3-4-9-26-20/h3-12,18,28H,13-14H2,1-2H3,(H,27,29,30)
InChIKeyTWDOKSMLMLJLDM-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.58
Rot. Bonds8

About methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate

methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate (PubChem CID 164916583) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate
PubChem CID164916583
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Namemethyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(NCc2ccc(C(=O)Nc3cc(OC)ccn3)c(Cl)c2)CC1c1ccccn1
InChIInChI=1S/C24H23ClN4O4/c1-32-16-8-10-27-21(12-16)29-22(30)17-7-6-15(11-19(17)25)14-28-24(23(31)33-2)13-18(24)20-5-3-4-9-26-20/h3-12,18,28H,13-14H2,1-2H3,(H,27,29,30)
InChIKeyTWDOKSMLMLJLDM-UHFFFAOYSA-N
XLogP3.58
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate (CID 164916583) is methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate is COC(=O)C1(NCc2ccc(C(=O)Nc3cc(OC)ccn3)c(Cl)c2)CC1c1ccccn1.
What is the InChIKey of methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate?
The InChIKey is TWDOKSMLMLJLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-32-16-8-10-27-21(12-16)29-22(30)17-7-6-15(11-19(17)25)14-28-24(23(31)33-2)13-18(24)20-5-3-4-9-26-20/h3-12,18,28H,13-14H2,1-2H3,(H,27,29,30).
What are the key properties of methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate?
methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate has a molecular weight of 466.93 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-chloro-4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]methylamino]-2-pyridin-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 164916583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).