1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

C41H49N7O4 — CID 158707718

IUPAC1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine
SMILESCCC(c1ccccc1)c1nc2c(CCCN=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O.CCOC(OCC)C(=O)C(C)c1ccccc1
InChIInChI=1S/C27H29N7O.C14H20O3/c1-2-18(17-9-4-3-5-10-17)24-26(35)34-16-23(20-15-31-21-12-7-6-11-19(20)21)32-22(25(34)33-24)13-8-14-30-27(28)29;1-4-16-14(17-5-2)13(15)11(3)12-9-7-6-8-10-12/h3-7,9-12,15-16,18,31,35H,2,8,13-14H2,1H3,(H4,28,29,30);6-11,14H,4-5H2,1-3H3
InChIKeyPUSGUGQQYXEOQK-UHFFFAOYSA-N
MW703.89 g/mol
LogP7.09
Rot. Bonds15

About 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine (PubChem CID 158707718) has the molecular formula C41H49N7O4 and a molecular weight of 703.89 g/mol. Its IUPAC name is 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine.

Molecular Properties

Compound Name1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine
PubChem CID158707718
Molecular FormulaC41H49N7O4
Molecular Weight703.89 g/mol
Exact Mass703.38
IUPAC Name1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine
SMILESCCC(c1ccccc1)c1nc2c(CCCN=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O.CCOC(OCC)C(=O)C(C)c1ccccc1
InChIInChI=1S/C27H29N7O.C14H20O3/c1-2-18(17-9-4-3-5-10-17)24-26(35)34-16-23(20-15-31-21-12-7-6-11-19(20)21)32-22(25(34)33-24)13-8-14-30-27(28)29;1-4-16-14(17-5-2)13(15)11(3)12-9-7-6-8-10-12/h3-7,9-12,15-16,18,31,35H,2,8,13-14H2,1H3,(H4,28,29,30);6-11,14H,4-5H2,1-3H3
InChIKeyPUSGUGQQYXEOQK-UHFFFAOYSA-N
XLogP7.09
TPSA166.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine?
The IUPAC name of 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine (CID 158707718) is 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine.
What is the SMILES notation for 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine?
The canonical SMILES for 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine is CCC(c1ccccc1)c1nc2c(CCCN=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O.CCOC(OCC)C(=O)C(C)c1ccccc1.
What is the InChIKey of 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine?
The InChIKey is PUSGUGQQYXEOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O.C14H20O3/c1-2-18(17-9-4-3-5-10-17)24-26(35)34-16-23(20-15-31-21-12-7-6-11-19(20)21)32-22(25(34)33-24)13-8-14-30-27(28)29;1-4-16-14(17-5-2)13(15)11(3)12-9-7-6-8-10-12/h3-7,9-12,15-16,18,31,35H,2,8,13-14H2,1H3,(H4,28,29,30);6-11,14H,4-5H2,1-3H3.
What are the key properties of 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine?
1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine has a molecular weight of 703.89 g/mol, XLogP of 7.09, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-3-phenylbutan-2-one;2-[3-[3-hydroxy-6-(1H-indol-3-yl)-2-(1-phenylpropyl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine is sourced from PubChem (CID 158707718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).