(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C23H23N5O4 — CID 71009592

IUPAC(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIInChI=1S/C23H23N5O4/c1-32-15-6-4-5-14(11-15)25-21(29)20-10-13-9-19(13)28(20)23(31)26-17-12-27(22(24)30)18-8-3-2-7-16(17)18/h2-8,11-13,19-20H,9-10H2,1H3,(H2,24,30)(H,25,29)(H,26,31)/t13-,19-,20+/m1/s1
InChIKeyPGJSYZRUDFHSSL-GBLZOACLSA-N
MW433.47 g/mol
LogP3.21
Rot. Bonds4

About (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71009592) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71009592
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1
InChIInChI=1S/C23H23N5O4/c1-32-15-6-4-5-14(11-15)25-21(29)20-10-13-9-19(13)28(20)23(31)26-17-12-27(22(24)30)18-8-3-2-7-16(17)18/h2-8,11-13,19-20H,9-10H2,1H3,(H2,24,30)(H,25,29)(H,26,31)/t13-,19-,20+/m1/s1
InChIKeyPGJSYZRUDFHSSL-GBLZOACLSA-N
XLogP3.21
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

example 373 (WO2012093101)
CID 57412074
(2~{s})-~{n}1-(1-Aminocarbonylindol-3-Yl)-~{n}2-[3-(Trifluoromethyloxy)phenyl]pyrrolidine-1,2-Dicarboxamide
CID 68284084
(2~{s},4~{r})-~{n}1-(1-Aminocarbonylindol-3-Yl)-4-Fluoranyl-~{n}2-[3-(Trifluoromethyloxy)phenyl]pyrrolidine-1,2-Dicarboxamide
CID 68284602
(2~{s},4~{s})-~{n}1-(1-Aminocarbonylindol-3-Yl)-4-Azanyl-~{n}2-[3-(Trifluoromethyloxy)phenyl]pyrrolidine-1,2-Dicarboxamide
CID 68284716
(1~{r},3~{s},5~{r})-~{n}2-(1-Aminocarbonylindol-3-Yl)-~{n}3-[3-(Trifluoromethyloxy)phenyl]-2-Azabicyclo[3.1.0]hexane-2,3-Dicarboxamide
CID 71009649
4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214787
(10S,15R)-10-(4-methoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10972451
(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 11101828
(10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 11812199
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
CID 68283802
(2S)-1-N-(1-carbamoylindol-3-yl)-4,4-difluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
CID 68284292
(1S,2S,5R)-3-N-(1-carbamoylindol-3-yl)-2-N-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 68284579

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71009592) is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is COc1cccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3N2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1.
What is the InChIKey of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is PGJSYZRUDFHSSL-GBLZOACLSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-32-15-6-4-5-14(11-15)25-21(29)20-10-13-9-19(13)28(20)23(31)26-17-12-27(22(24)30)18-8-3-2-7-16(17)18/h2-8,11-13,19-20H,9-10H2,1H3,(H2,24,30)(H,25,29)(H,26,31)/t13-,19-,20+/m1/s1.
What are the key properties of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71009592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).