(4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione

C27H27N5O4 — CID 162932782

IUPAC(4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESCC(C)=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@@H]32)n2c1nc1ccccc1c2=O
InChIInChI=1S/C27H27N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,19,24,30,36H,13H2,1-4H3,(H,29,33)/t19-,24-,27-/m0/s1
InChIKeyLCHQPVCRYDVSTJ-SZJUTTIESA-N
MW485.54 g/mol
LogP2.15
Rot. Bonds2

About (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione

(4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione (PubChem CID 162932782) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name(4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
PubChem CID162932782
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name(4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESCC(C)=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@@H]32)n2c1nc1ccccc1c2=O
InChIInChI=1S/C27H27N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,19,24,30,36H,13H2,1-4H3,(H,29,33)/t19-,24-,27-/m0/s1
InChIKeyLCHQPVCRYDVSTJ-SZJUTTIESA-N
XLogP2.15
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione?
The IUPAC name of (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione (CID 162932782) is (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione.
What is the SMILES notation for (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione?
The canonical SMILES for (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione is CC(C)=C1NC(=O)[C@H](C[C@]2(O)c3ccccc3N3C(=O)C(C)(C)N[C@@H]32)n2c1nc1ccccc1c2=O.
What is the InChIKey of (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione?
The InChIKey is LCHQPVCRYDVSTJ-SZJUTTIESA-N. The full InChI is InChI=1S/C27H27N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,19,24,30,36H,13H2,1-4H3,(H,29,33)/t19-,24-,27-/m0/s1.
What are the key properties of (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione?
(4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione has a molecular weight of 485.54 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(3aS,4S)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione is sourced from PubChem (CID 162932782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).