(4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one

C21H29N3O3 — CID 16678935

IUPAC(4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESCC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](CO)CN(C)C2=O)CC1
InChIInChI=1S/C21H29N3O3/c1-14(2)23-8-6-17(7-9-23)27-18-4-5-19-15(10-18)11-20-21(26)22(3)12-16(13-25)24(19)20/h4-5,10-11,14,16-17,25H,6-9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyBNJVHINNQIHABJ-INIZCTEOSA-N
MW371.48 g/mol
LogP2.51
Rot. Bonds4

About (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one

(4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 16678935) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name(4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one
PubChem CID16678935
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESCC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](CO)CN(C)C2=O)CC1
InChIInChI=1S/C21H29N3O3/c1-14(2)23-8-6-17(7-9-23)27-18-4-5-19-15(10-18)11-20-21(26)22(3)12-16(13-25)24(19)20/h4-5,10-11,14,16-17,25H,6-9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyBNJVHINNQIHABJ-INIZCTEOSA-N
XLogP2.51
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one?
The IUPAC name of (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 16678935) is (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one is CC(C)N1CCC(Oc2ccc3c(c2)cc2n3[C@H](CO)CN(C)C2=O)CC1.
What is the InChIKey of (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one?
The InChIKey is BNJVHINNQIHABJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14(2)23-8-6-17(7-9-23)27-18-4-5-19-15(10-18)11-20-21(26)22(3)12-16(13-25)24(19)20/h4-5,10-11,14,16-17,25H,6-9,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one?
(4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 371.48 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 16678935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).