(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol

C27H30ClN3O3S — CID 144691071

IUPAC(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
SMILESCSNC1CC=C(c2ccc(-c3nc4cc(O[C@@H]5CCC6[C@H](O)CO[C@@H]65)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C27H30ClN3O3S/c1-35-31-18-8-6-16(7-9-18)15-2-4-17(5-3-15)26-20(28)12-21-22(30-26)13-25(29-21)34-24-11-10-19-23(32)14-33-27(19)24/h2-6,12-13,18-19,23-24,27,29,31-32H,7-11,14H2,1H3/t18?,19?,23-,24-,27+/m1/s1
InChIKeyUMGATFIXPJUNOY-ILTGZOKSSA-N
MW512.08 g/mol
LogP5.60
Rot. Bonds6

About (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol

(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol (PubChem CID 144691071) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol.

Molecular Properties

Compound Name(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
PubChem CID144691071
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC Name(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
SMILESCSNC1CC=C(c2ccc(-c3nc4cc(O[C@@H]5CCC6[C@H](O)CO[C@@H]65)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C27H30ClN3O3S/c1-35-31-18-8-6-16(7-9-18)15-2-4-17(5-3-15)26-20(28)12-21-22(30-26)13-25(29-21)34-24-11-10-19-23(32)14-33-27(19)24/h2-6,12-13,18-19,23-24,27,29,31-32H,7-11,14H2,1H3/t18?,19?,23-,24-,27+/m1/s1
InChIKeyUMGATFIXPJUNOY-ILTGZOKSSA-N
XLogP5.60
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol with MolForge

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Related Compounds

(3aR,6aR)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 165117307
N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-en-1-yl]methanesulfonamide
CID 118245616
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176679108
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-(methylsulfanylamino)cyclohexyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130378330
(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
CID 145024407
6-[[6-chloro-5-[4-(4-methylsulfinylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144700397
1-[4-[4-[2-[[(3R,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxyethanone
CID 118629624
(3S,6R,6aS)-6-[[6-chloro-5-(phenoxymethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol;ethane
CID 145024109
6-[[6-chloro-5-[4-[4-(1-hydroxypropan-2-yloxy)phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 166813384
4-[4-[6-chloro-2-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid;ethane
CID 145357797
4-[4-[6-chloro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-N-oxocyclohex-3-ene-1-carboxamide
CID 145357751
4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexa-1,5-dien-1-yl]-N-methylsulfanylcyclohex-3-en-1-amine
CID 137383191

Frequently Asked Questions

What is the IUPAC name of (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol?
The IUPAC name of (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol (CID 144691071) is (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol.
What is the SMILES notation for (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol?
The canonical SMILES for (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol is CSNC1CC=C(c2ccc(-c3nc4cc(O[C@@H]5CCC6[C@H](O)CO[C@@H]65)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol?
The InChIKey is UMGATFIXPJUNOY-ILTGZOKSSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-35-31-18-8-6-16(7-9-18)15-2-4-17(5-3-15)26-20(28)12-21-22(30-26)13-25(29-21)34-24-11-10-19-23(32)14-33-27(19)24/h2-6,12-13,18-19,23-24,27,29,31-32H,7-11,14H2,1H3/t18?,19?,23-,24-,27+/m1/s1.
What are the key properties of (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol?
(3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol has a molecular weight of 512.08 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,6aS)-6-[[6-chloro-5-[4-[4-(methylsulfanylamino)cyclohexen-1-yl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol is sourced from PubChem (CID 144691071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).