N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide

C36H43ClN2O8 — CID 140793000

IUPACN-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide
SMILESCC(CCCN(C)C(=O)C1OC(O)C(O)C(O)C1O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C36H43ClN2O8/c1-21(6-5-17-39(2)34(43)33-31(41)30(40)32(42)35(44)47-33)22-9-12-28(37)23(18-22)20-45-36(14-15-36)27-19-38-16-13-25(27)26-7-3-4-8-29(26)46-24-10-11-24/h3-4,7-9,12-13,16,18-19,21,24,30-33,35,40-42,44H,5-6,10-11,14-15,17,20H2,1-2H3
InChIKeyKIUSLFIYOSRWJB-UHFFFAOYSA-N
MW667.20 g/mol
LogP4.29
Rot. Bonds13

About N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide

N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide (PubChem CID 140793000) has the molecular formula C36H43ClN2O8 and a molecular weight of 667.20 g/mol. Its IUPAC name is N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide
PubChem CID140793000
Molecular FormulaC36H43ClN2O8
Molecular Weight667.20 g/mol
Exact Mass666.27
IUPAC NameN-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide
SMILESCC(CCCN(C)C(=O)C1OC(O)C(O)C(O)C1O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C36H43ClN2O8/c1-21(6-5-17-39(2)34(43)33-31(41)30(40)32(42)35(44)47-33)22-9-12-28(37)23(18-22)20-45-36(14-15-36)27-19-38-16-13-25(27)26-7-3-4-8-29(26)46-24-10-11-24/h3-4,7-9,12-13,16,18-19,21,24,30-33,35,40-42,44H,5-6,10-11,14-15,17,20H2,1-2H3
InChIKeyKIUSLFIYOSRWJB-UHFFFAOYSA-N
XLogP4.29
TPSA141.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.20
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide?
The IUPAC name of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide (CID 140793000) is N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide.
What is the SMILES notation for N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide?
The canonical SMILES for N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide is CC(CCCN(C)C(=O)C1OC(O)C(O)C(O)C1O)c1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide?
The InChIKey is KIUSLFIYOSRWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClN2O8/c1-21(6-5-17-39(2)34(43)33-31(41)30(40)32(42)35(44)47-33)22-9-12-28(37)23(18-22)20-45-36(14-15-36)27-19-38-16-13-25(27)26-7-3-4-8-29(26)46-24-10-11-24/h3-4,7-9,12-13,16,18-19,21,24,30-33,35,40-42,44H,5-6,10-11,14-15,17,20H2,1-2H3.
What are the key properties of N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide?
N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide has a molecular weight of 667.20 g/mol, XLogP of 4.29, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentyl]-3,4,5,6-tetrahydroxy-N-methyloxane-2-carboxamide is sourced from PubChem (CID 140793000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).