(6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide

C27H28N4O2 — CID 155901267

IUPAC(6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H]2CN(Cc3ccc4ccccc4c3)CCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H28N4O2/c1-28-25(32)23-15-21-17-30(16-18-10-11-19-6-2-3-7-20(19)14-18)12-13-31(21)27(23)22-8-4-5-9-24(22)29-26(27)33/h2-11,14,21,23H,12-13,15-17H2,1H3,(H,28,32)(H,29,33)/t21-,23+,27-/m1/s1
InChIKeyGMTKJUZJEHXLKA-MRCUYLHHSA-N
MW440.55 g/mol
LogP2.94
Rot. Bonds3

About (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide

(6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide (PubChem CID 155901267) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide.

Molecular Properties

Compound Name(6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide
PubChem CID155901267
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name(6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H]2CN(Cc3ccc4ccccc4c3)CCN2[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C27H28N4O2/c1-28-25(32)23-15-21-17-30(16-18-10-11-19-6-2-3-7-20(19)14-18)12-13-31(21)27(23)22-8-4-5-9-24(22)29-26(27)33/h2-11,14,21,23H,12-13,15-17H2,1H3,(H,28,32)(H,29,33)/t21-,23+,27-/m1/s1
InChIKeyGMTKJUZJEHXLKA-MRCUYLHHSA-N
XLogP2.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide?
The IUPAC name of (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide (CID 155901267) is (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide.
What is the SMILES notation for (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide?
The canonical SMILES for (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide is CNC(=O)[C@@H]1C[C@@H]2CN(Cc3ccc4ccccc4c3)CCN2[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide?
The InChIKey is GMTKJUZJEHXLKA-MRCUYLHHSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-28-25(32)23-15-21-17-30(16-18-10-11-19-6-2-3-7-20(19)14-18)12-13-31(21)27(23)22-8-4-5-9-24(22)29-26(27)33/h2-11,14,21,23H,12-13,15-17H2,1H3,(H,28,32)(H,29,33)/t21-,23+,27-/m1/s1.
What are the key properties of (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide?
(6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8aR)-N-methyl-2-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6,3'-1H-indole]-7-carboxamide is sourced from PubChem (CID 155901267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).