(1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione

C28H31N5O5 — CID 156583060

IUPAC(1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILESCO[C@]1(C(C)C)NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O
InChIInChI=1S/C28H31N5O5/c1-15(2)28(38-5)24-29-18-12-8-6-10-16(18)22(35)32(24)20(21(34)30-28)14-27(37)17-11-7-9-13-19(17)33-23(27)31-26(3,4)25(33)36/h6-13,15,20,23,31,37H,14H2,1-5H3,(H,30,34)/t20-,23-,27+,28+/m1/s1
InChIKeyWBPMSXZGPZHZRG-DYNXIEFOSA-N
MW517.59 g/mol
LogP1.86
Rot. Bonds4

About (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione

(1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione (PubChem CID 156583060) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name(1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
PubChem CID156583060
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Name(1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
SMILESCO[C@]1(C(C)C)NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O
InChIInChI=1S/C28H31N5O5/c1-15(2)28(38-5)24-29-18-12-8-6-10-16(18)22(35)32(24)20(21(34)30-28)14-27(37)17-11-7-9-13-19(17)33-23(27)31-26(3,4)25(33)36/h6-13,15,20,23,31,37H,14H2,1-5H3,(H,30,34)/t20-,23-,27+,28+/m1/s1
InChIKeyWBPMSXZGPZHZRG-DYNXIEFOSA-N
XLogP1.86
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
The IUPAC name of (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione (CID 156583060) is (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione.
What is the SMILES notation for (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
The canonical SMILES for (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione is CO[C@]1(C(C)C)NC(=O)[C@@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@H]32)n2c1nc1ccccc1c2=O.
What is the InChIKey of (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
The InChIKey is WBPMSXZGPZHZRG-DYNXIEFOSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-15(2)28(38-5)24-29-18-12-8-6-10-16(18)22(35)32(24)20(21(34)30-28)14-27(37)17-11-7-9-13-19(17)33-23(27)31-26(3,4)25(33)36/h6-13,15,20,23,31,37H,14H2,1-5H3,(H,30,34)/t20-,23-,27+,28+/m1/s1.
What are the key properties of (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione?
(1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione has a molecular weight of 517.59 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[[(3aR,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-methoxy-1-propan-2-yl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione is sourced from PubChem (CID 156583060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).