(1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

C26H28N4O3S — CID 162810532

IUPAC(1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESCN(C)c1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1
InChIInChI=1S/C26H28N4O3S/c1-27(2)16-8-10-17(11-9-16)30-22-19-12-21(31)24(33-25(19)32)23(22)29(26(30)34)14-15-13-28(3)20-7-5-4-6-18(15)20/h4-11,13,19,21-24,31H,12,14H2,1-3H3/t19-,21+,22+,23-,24-/m0/s1
InChIKeyUMHXINWSQUSSRB-QJRASEFVSA-N
MW476.60 g/mol
LogP2.89
Rot. Bonds4

About (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one

(1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (PubChem CID 162810532) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.

Molecular Properties

Compound Name(1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
PubChem CID162810532
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name(1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
SMILESCN(C)c1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1
InChIInChI=1S/C26H28N4O3S/c1-27(2)16-8-10-17(11-9-16)30-22-19-12-21(31)24(33-25(19)32)23(22)29(26(30)34)14-15-13-28(3)20-7-5-4-6-18(15)20/h4-11,13,19,21-24,31H,12,14H2,1-3H3/t19-,21+,22+,23-,24-/m0/s1
InChIKeyUMHXINWSQUSSRB-QJRASEFVSA-N
XLogP2.89
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R,11R)-3-(cyclohexylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721771
(1R,2R,6R,7R,11R)-11-hydroxy-3-(2-methylpropyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721804
(1R,2R,6R,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721805
(1R,2R,6R,7R,11R)-3-(cyclohexylmethyl)-11-hydroxy-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721808
(1R,2R,6R,7R,11R)-11-hydroxy-3-(4-methoxyphenyl)-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721823
(1R,2R,6R,7R,11R)-3-(4-chlorophenyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721828
(1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-(2-methylpropyl)-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721832
(1R,2R,6R,7R,11R)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-3-phenyl-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 40721835
3-(Cyclohexylmethyl)-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 74714162
11-Hydroxy-3-(2-methylpropyl)-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 74714167
3-[4-(Dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 74714168
3-(Cyclohexylmethyl)-11-hydroxy-5-[(4-pyridin-2-ylphenyl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 74714169

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The IUPAC name of (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one (CID 162810532) is (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one.
What is the SMILES notation for (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The canonical SMILES for (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is CN(C)c1ccc(N2C(=S)N(Cc3cn(C)c4ccccc34)[C@@H]3[C@H]4OC(=O)[C@@H](C[C@H]4O)[C@H]32)cc1.
What is the InChIKey of (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
The InChIKey is UMHXINWSQUSSRB-QJRASEFVSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-27(2)16-8-10-17(11-9-16)30-22-19-12-21(31)24(33-25(19)32)23(22)29(26(30)34)14-15-13-28(3)20-7-5-4-6-18(15)20/h4-11,13,19,21-24,31H,12,14H2,1-3H3/t19-,21+,22+,23-,24-/m0/s1.
What are the key properties of (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one?
(1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one has a molecular weight of 476.60 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,11R)-3-[4-(dimethylamino)phenyl]-11-hydroxy-5-[(1-methylindol-3-yl)methyl]-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one is sourced from PubChem (CID 162810532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).