3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine

C37H40N2O4 — CID 174111139

IUPAC3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine
SMILESCC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ccnc23)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H40N2O4/c1-3-30-21-31(37(43-25-29-17-11-6-12-18-29)36(30)42-24-28-15-9-5-10-16-28)32-22-39(26-41-23-27-13-7-4-8-14-27)35-33(40-2)19-20-38-34(32)35/h4-20,22,30-31,36-37H,3,21,23-26H2,1-2H3/t30-,31-,36-,37?/m0/s1
InChIKeyHPDBRNOASZNACC-DZISWAJPSA-N
MW576.74 g/mol
LogP7.90
Rot. Bonds13

About 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine

3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine (PubChem CID 174111139) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine
PubChem CID174111139
Molecular FormulaC37H40N2O4
Molecular Weight576.74 g/mol
Exact Mass576.30
IUPAC Name3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine
SMILESCC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ccnc23)C(OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H40N2O4/c1-3-30-21-31(37(43-25-29-17-11-6-12-18-29)36(30)42-24-28-15-9-5-10-16-28)32-22-39(26-41-23-27-13-7-4-8-14-27)35-33(40-2)19-20-38-34(32)35/h4-20,22,30-31,36-37H,3,21,23-26H2,1-2H3/t30-,31-,36-,37?/m0/s1
InChIKeyHPDBRNOASZNACC-DZISWAJPSA-N
XLogP7.90
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
CID 158014831
(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 118446192
O-[(1R,2S,3S,5R)-2-(imidazole-1-carbothioyloxy)-5-(methoxymethyl)-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentyl] imidazole-1-carbothioate
CID 118446194
bis((1R,2S,3S,5R)-3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-2-methoxycyclopentan-1-ol);4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine;7-[(1S,2R,3R,4S)-4-ethyl-2-methoxy-3-methylcyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;bis(7-[(1S,2S,3R,4R)-3-hydroxy-4-(hydroxymethyl)-2-methoxycyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one);(1S,2R,3R,5S)-3-(methoxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2-prop-2-enoxycyclopentan-1-ol
CID 162252977
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
lithium 7-methoxy-1-(phenylmethoxymethyl)-3H-pyrrolo[2,3-c]pyridin-3-ide
CID 18741360
6-methoxy-1-(phenylmethoxymethyl)-4,7-dihydrobenzimidazole
CID 73292795
2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol
CID 67024006
6-bromo-8-methoxy-4-phenylmethoxyquinoline
CID 178032922
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2R,3R,4S,5R)-2-bromo-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102041526
N-methyl-2-oxo-2-[4-phenylmethoxy-1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 168912112

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine (CID 174111139) is 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine is CC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ccnc23)C(OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine?
The InChIKey is HPDBRNOASZNACC-DZISWAJPSA-N. The full InChI is InChI=1S/C37H40N2O4/c1-3-30-21-31(37(43-25-29-17-11-6-12-18-29)36(30)42-24-28-15-9-5-10-16-28)32-22-39(26-41-23-27-13-7-4-8-14-27)35-33(40-2)19-20-38-34(32)35/h4-20,22,30-31,36-37H,3,21,23-26H2,1-2H3/t30-,31-,36-,37?/m0/s1.
What are the key properties of 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine?
3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine has a molecular weight of 576.74 g/mol, XLogP of 7.90, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S,4S)-4-ethyl-2,3-bis(phenylmethoxy)cyclopentyl]-7-methoxy-1-(phenylmethoxymethyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 174111139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).