tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate

C38H46N4O4 — CID 171535644

IUPACtert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESCOc1ccc(CNc2nccn3c(C)c(C4=CCC5(CC4)CCN(C(=O)OC(C)(C)C)CC5)c(-c4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C38H46N4O4/c1-26-32(29-15-17-38(18-16-29)19-22-41(23-20-38)36(43)46-37(2,3)4)33(28-9-13-31(45-6)14-10-28)34-35(39-21-24-42(26)34)40-25-27-7-11-30(44-5)12-8-27/h7-15,21,24H,16-20,22-23,25H2,1-6H3,(H,39,40)
InChIKeyGFPHNAOWNABHOK-UHFFFAOYSA-N
MW622.81 g/mol
LogP8.52
Rot. Bonds7

About tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate

tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate (PubChem CID 171535644) has the molecular formula C38H46N4O4 and a molecular weight of 622.81 g/mol. Its IUPAC name is tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
PubChem CID171535644
Molecular FormulaC38H46N4O4
Molecular Weight622.81 g/mol
Exact Mass622.35
IUPAC Nametert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate
SMILESCOc1ccc(CNc2nccn3c(C)c(C4=CCC5(CC4)CCN(C(=O)OC(C)(C)C)CC5)c(-c4ccc(OC)cc4)c23)cc1
InChIInChI=1S/C38H46N4O4/c1-26-32(29-15-17-38(18-16-29)19-22-41(23-20-38)36(43)46-37(2,3)4)33(28-9-13-31(45-6)14-10-28)34-35(39-21-24-42(26)34)40-25-27-7-11-30(44-5)12-8-27/h7-15,21,24H,16-20,22-23,25H2,1-6H3,(H,39,40)
InChIKeyGFPHNAOWNABHOK-UHFFFAOYSA-N
XLogP8.52
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate 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 tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The IUPAC name of tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate (CID 171535644) is tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The canonical SMILES for tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate is COc1ccc(CNc2nccn3c(C)c(C4=CCC5(CC4)CCN(C(=O)OC(C)(C)C)CC5)c(-c4ccc(OC)cc4)c23)cc1.
What is the InChIKey of tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
The InChIKey is GFPHNAOWNABHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O4/c1-26-32(29-15-17-38(18-16-29)19-22-41(23-20-38)36(43)46-37(2,3)4)33(28-9-13-31(45-6)14-10-28)34-35(39-21-24-42(26)34)40-25-27-7-11-30(44-5)12-8-27/h7-15,21,24H,16-20,22-23,25H2,1-6H3,(H,39,40).
What are the key properties of tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate?
tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate has a molecular weight of 622.81 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[8-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methylamino]-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-ene-3-carboxylate is sourced from PubChem (CID 171535644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).