(1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione

C23H22N4O2 — CID 10091548

IUPAC(1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O
InChIInChI=1S/C23H22N4O2/c1-13(2)20-21-25-18-10-6-4-8-16(18)23(29)27(21)19(22(28)26-20)11-14-12-24-17-9-5-3-7-15(14)17/h3-10,12-13,19-20,24H,11H2,1-2H3,(H,26,28)/t19-,20+/m1/s1
InChIKeyDNPSVQYQTPYSPH-UXHICEINSA-N
MW386.46 g/mol
LogP3.49
Rot. Bonds3

About (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione

(1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (PubChem CID 10091548) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione.

Molecular Properties

Compound Name(1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
PubChem CID10091548
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name(1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O
InChIInChI=1S/C23H22N4O2/c1-13(2)20-21-25-18-10-6-4-8-16(18)23(29)27(21)19(22(28)26-20)11-14-12-24-17-9-5-3-7-15(14)17/h3-10,12-13,19-20,24H,11H2,1-2H3,(H,26,28)/t19-,20+/m1/s1
InChIKeyDNPSVQYQTPYSPH-UXHICEINSA-N
XLogP3.49
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The IUPAC name of (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (CID 10091548) is (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione.
What is the SMILES notation for (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The canonical SMILES for (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione is CC(C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O.
What is the InChIKey of (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
The InChIKey is DNPSVQYQTPYSPH-UXHICEINSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-13(2)20-21-25-18-10-6-4-8-16(18)23(29)27(21)19(22(28)26-20)11-14-12-24-17-9-5-3-7-15(14)17/h3-10,12-13,19-20,24H,11H2,1-2H3,(H,26,28)/t19-,20+/m1/s1.
What are the key properties of (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione?
(1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione has a molecular weight of 386.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(1H-indol-3-ylmethyl)-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione is sourced from PubChem (CID 10091548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).