6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

C28H39N5O3 — CID 146420437

IUPAC6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCCCC1C(=O)N(CC2CCNCC2)CC2N(C(=O)CCc3c[nH]c4ccccc34)CCC(=O)N12
InChIInChI=1S/C28H39N5O3/c1-2-3-8-24-28(36)31(18-20-11-14-29-15-12-20)19-25-32(16-13-27(35)33(24)25)26(34)10-9-21-17-30-23-7-5-4-6-22(21)23/h4-7,17,20,24-25,29-30H,2-3,8-16,18-19H2,1H3
InChIKeyKDAJSQJISXIJTN-UHFFFAOYSA-N
MW493.65 g/mol
LogP2.89
Rot. Bonds8

About 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione

6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (PubChem CID 146420437) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.

Molecular Properties

Compound Name6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
PubChem CID146420437
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione
SMILESCCCCC1C(=O)N(CC2CCNCC2)CC2N(C(=O)CCc3c[nH]c4ccccc34)CCC(=O)N12
InChIInChI=1S/C28H39N5O3/c1-2-3-8-24-28(36)31(18-20-11-14-29-15-12-20)19-25-32(16-13-27(35)33(24)25)26(34)10-9-21-17-30-23-7-5-4-6-22(21)23/h4-7,17,20,24-25,29-30H,2-3,8-16,18-19H2,1H3
InChIKeyKDAJSQJISXIJTN-UHFFFAOYSA-N
XLogP2.89
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cabergoline
CID 54746
Apicidin
CID 6918328
Ilomastat
CID 132519
Anamorelin
CID 9828911
Macimorelin
CID 9804938
LY-517717
CID 9939865
(3s,6s,9s,12r)-6-[(1-Methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 467801
2-Amino-N-benzyl-3-(1H-indol-3-yl)-propionamide
CID 3143286
Brevianamide F
CID 181567
Demethoxyfumitremorgin C
CID 10337896
c[L-Phe-D-pro-L-Phe-L-trp]
CID 44583372
Pmx-205
CID 6918845

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The IUPAC name of 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione (CID 146420437) is 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione.
What is the SMILES notation for 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The canonical SMILES for 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is CCCCC1C(=O)N(CC2CCNCC2)CC2N(C(=O)CCc3c[nH]c4ccccc34)CCC(=O)N12.
What is the InChIKey of 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
The InChIKey is KDAJSQJISXIJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-2-3-8-24-28(36)31(18-20-11-14-29-15-12-20)19-25-32(16-13-27(35)33(24)25)26(34)10-9-21-17-30-23-7-5-4-6-22(21)23/h4-7,17,20,24-25,29-30H,2-3,8-16,18-19H2,1H3.
What are the key properties of 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione?
6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione has a molecular weight of 493.65 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-[3-(1H-indol-3-yl)propanoyl]-8-(piperidin-4-ylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-4,7-dione is sourced from PubChem (CID 146420437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).