N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide

C36H36FN5O4 — CID 159605367

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1
InChIInChI=1S/C36H36FN5O4/c1-22-17-23(15-16-38-22)34-29-18-24(7-8-25(29)19-39-34)35(43)41-27-11-14-32(36(44)40-26-9-12-28(45-2)13-10-26)42(20-27)21-30-31(37)5-4-6-33(30)46-3/h4-10,12-13,15-18,27,32H,11,14,19-21H2,1-3H3,(H,40,44)(H,41,43)/t27-,32+/m1/s1
InChIKeyOQOKPQGRRIUQFA-ZUKKLESISA-N
MW621.71 g/mol
LogP5.30
Rot. Bonds9

About N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (PubChem CID 159605367) has the molecular formula C36H36FN5O4 and a molecular weight of 621.71 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
PubChem CID159605367
Molecular FormulaC36H36FN5O4
Molecular Weight621.71 g/mol
Exact Mass621.28
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1
InChIInChI=1S/C36H36FN5O4/c1-22-17-23(15-16-38-22)34-29-18-24(7-8-25(29)19-39-34)35(43)41-27-11-14-32(36(44)40-26-9-12-28(45-2)13-10-26)42(20-27)21-30-31(37)5-4-6-33(30)46-3/h4-10,12-13,15-18,27,32H,11,14,19-21H2,1-3H3,(H,40,44)(H,41,43)/t27-,32+/m1/s1
InChIKeyOQOKPQGRRIUQFA-ZUKKLESISA-N
XLogP5.30
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide with MolForge

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Related Compounds

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CID 23648325
4-(6-(18F)fluoro-3-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
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5-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 57402801
5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 156015744
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (CID 159605367) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide is COc1ccc(NC(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The InChIKey is OQOKPQGRRIUQFA-ZUKKLESISA-N. The full InChI is InChI=1S/C36H36FN5O4/c1-22-17-23(15-16-38-22)34-29-18-24(7-8-25(29)19-39-34)35(43)41-27-11-14-32(36(44)40-26-9-12-28(45-2)13-10-26)42(20-27)21-30-31(37)5-4-6-33(30)46-3/h4-10,12-13,15-18,27,32H,11,14,19-21H2,1-3H3,(H,40,44)(H,41,43)/t27-,32+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide has a molecular weight of 621.71 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 159605367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).