N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide

C23H28N4O — CID 153284474

IUPACN-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide
SMILESCC[C@]12C=C(C)n3c(c(CCNC(C)=O)c4ccccc43)[C@H]1N(C#N)CCC2
InChIInChI=1S/C23H28N4O/c1-4-23-11-7-13-26(15-24)22(23)21-19(10-12-25-17(3)28)18-8-5-6-9-20(18)27(21)16(2)14-23/h5-6,8-9,14,22H,4,7,10-13H2,1-3H3,(H,25,28)/t22-,23+/m1/s1
InChIKeyGGXQNTJMCYIPKU-PKTZIBPZSA-N
MW376.50 g/mol
LogP4.21
Rot. Bonds4

About N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide

N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide (PubChem CID 153284474) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide
PubChem CID153284474
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC NameN-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide
SMILESCC[C@]12C=C(C)n3c(c(CCNC(C)=O)c4ccccc43)[C@H]1N(C#N)CCC2
InChIInChI=1S/C23H28N4O/c1-4-23-11-7-13-26(15-24)22(23)21-19(10-12-25-17(3)28)18-8-5-6-9-20(18)27(21)16(2)14-23/h5-6,8-9,14,22H,4,7,10-13H2,1-3H3,(H,25,28)/t22-,23+/m1/s1
InChIKeyGGXQNTJMCYIPKU-PKTZIBPZSA-N
XLogP4.21
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide?
The IUPAC name of N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide (CID 153284474) is N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide is CC[C@]12C=C(C)n3c(c(CCNC(C)=O)c4ccccc43)[C@H]1N(C#N)CCC2.
What is the InChIKey of N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide?
The InChIKey is GGXQNTJMCYIPKU-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H28N4O/c1-4-23-11-7-13-26(15-24)22(23)21-19(10-12-25-17(3)28)18-8-5-6-9-20(18)27(21)16(2)14-23/h5-6,8-9,14,22H,4,7,10-13H2,1-3H3,(H,25,28)/t22-,23+/m1/s1.
What are the key properties of N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide?
N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide has a molecular weight of 376.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,12bS)-1-cyano-4a-ethyl-6-methyl-2,3,4,12b-tetrahydroindolo[1,2-h][1,7]naphthyridin-12-yl]ethyl]acetamide is sourced from PubChem (CID 153284474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).