(4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C21H30N4O — CID 56894162

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)[nH]c2c(C)cccc12
InChIInChI=1S/C21H30N4O/c1-14-4-3-5-17-15(2)18(23-21(14)17)13-24-10-8-19-16(12-24)6-7-20(26)25(19)11-9-22/h3-5,16,19,23H,6-13,22H2,1-2H3/t16-,19+/m0/s1
InChIKeySXFLEHBIDOKGJL-QFBILLFUSA-N
MW354.50 g/mol
LogP2.56
Rot. Bonds4

About (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56894162) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56894162
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCc1c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)[nH]c2c(C)cccc12
InChIInChI=1S/C21H30N4O/c1-14-4-3-5-17-15(2)18(23-21(14)17)13-24-10-8-19-16(12-24)6-7-20(26)25(19)11-9-22/h3-5,16,19,23H,6-13,22H2,1-2H3/t16-,19+/m0/s1
InChIKeySXFLEHBIDOKGJL-QFBILLFUSA-N
XLogP2.56
TPSA65.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56894162) is (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is Cc1c(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)[nH]c2c(C)cccc12.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is SXFLEHBIDOKGJL-QFBILLFUSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14-4-3-5-17-15(2)18(23-21(14)17)13-24-10-8-19-16(12-24)6-7-20(26)25(19)11-9-22/h3-5,16,19,23H,6-13,22H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 354.50 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56894162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).