cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C22H26N2O4 — CID 129260792

IUPACcis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3CO)c2)ccc1OC1CCOCC1
InChIInChI=1S/C22H26N2O4/c1-14-10-15(2-3-20(14)28-18-5-8-27-9-6-18)16-4-7-23-21(12-16)24-22(26)19-11-17(19)13-25/h2-4,7,10,12,17-19,25H,5-6,8-9,11,13H2,1H3,(H,23,24,26)/t17-,19+/m0/s1
InChIKeyUSBSCTKRAFQDMB-PKOBYXMFSA-N
MW382.46 g/mol
LogP3.18
Rot. Bonds6

About cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 129260792) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID129260792
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namecis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3CO)c2)ccc1OC1CCOCC1
InChIInChI=1S/C22H26N2O4/c1-14-10-15(2-3-20(14)28-18-5-8-27-9-6-18)16-4-7-23-21(12-16)24-22(26)19-11-17(19)13-25/h2-4,7,10,12,17-19,25H,5-6,8-9,11,13H2,1H3,(H,23,24,26)/t17-,19+/m0/s1
InChIKeyUSBSCTKRAFQDMB-PKOBYXMFSA-N
XLogP3.18
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 129260792) is cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is Cc1cc(-c2ccnc(NC(=O)[C@@H]3C[C@H]3CO)c2)ccc1OC1CCOCC1.
What is the InChIKey of cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is USBSCTKRAFQDMB-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14-10-15(2-3-20(14)28-18-5-8-27-9-6-18)16-4-7-23-21(12-16)24-22(26)19-11-17(19)13-25/h2-4,7,10,12,17-19,25H,5-6,8-9,11,13H2,1H3,(H,23,24,26)/t17-,19+/m0/s1.
What are the key properties of cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?
cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(hydroxymethyl)-N-[4-[3-methyl-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 129260792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).