3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide

C39H44N8O — CID 142539001

IUPAC3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide
SMILESCc1cccc2[nH]c(Cc3ccc(-c4nc(C(C)C)n5c(C6=CCC(NCCC(=O)N(C)C)CC6)cnc(N)c45)c4ccccc34)nc12
InChIInChI=1S/C39H44N8O/c1-23(2)39-45-36(37-38(40)42-22-32(47(37)39)25-13-16-27(17-14-25)41-20-19-34(48)46(4)5)30-18-15-26(28-10-6-7-11-29(28)30)21-33-43-31-12-8-9-24(3)35(31)44-33/h6-13,15,18,22-23,27,41H,14,16-17,19-21H2,1-5H3,(H2,40,42)(H,43,44)
InChIKeyCHTBWUUQUSFTSV-UHFFFAOYSA-N
MW640.84 g/mol
LogP7.03
Rot. Bonds9

About 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide

3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide (PubChem CID 142539001) has the molecular formula C39H44N8O and a molecular weight of 640.84 g/mol. Its IUPAC name is 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide
PubChem CID142539001
Molecular FormulaC39H44N8O
Molecular Weight640.84 g/mol
Exact Mass640.36
IUPAC Name3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide
SMILESCc1cccc2[nH]c(Cc3ccc(-c4nc(C(C)C)n5c(C6=CCC(NCCC(=O)N(C)C)CC6)cnc(N)c45)c4ccccc34)nc12
InChIInChI=1S/C39H44N8O/c1-23(2)39-45-36(37-38(40)42-22-32(47(37)39)25-13-16-27(17-14-25)41-20-19-34(48)46(4)5)30-18-15-26(28-10-6-7-11-29(28)30)21-33-43-31-12-8-9-24(3)35(31)44-33/h6-13,15,18,22-23,27,41H,14,16-17,19-21H2,1-5H3,(H2,40,42)(H,43,44)
InChIKeyCHTBWUUQUSFTSV-UHFFFAOYSA-N
XLogP7.03
TPSA117.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.84
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide (CID 142539001) is 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide is Cc1cccc2[nH]c(Cc3ccc(-c4nc(C(C)C)n5c(C6=CCC(NCCC(=O)N(C)C)CC6)cnc(N)c45)c4ccccc34)nc12.
What is the InChIKey of 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide?
The InChIKey is CHTBWUUQUSFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O/c1-23(2)39-45-36(37-38(40)42-22-32(47(37)39)25-13-16-27(17-14-25)41-20-19-34(48)46(4)5)30-18-15-26(28-10-6-7-11-29(28)30)21-33-43-31-12-8-9-24(3)35(31)44-33/h6-13,15,18,22-23,27,41H,14,16-17,19-21H2,1-5H3,(H2,40,42)(H,43,44).
What are the key properties of 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide?
3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 640.84 g/mol, XLogP of 7.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[8-amino-1-[4-[(4-methyl-1H-benzimidazol-2-yl)methyl]naphthalen-1-yl]-3-propan-2-ylimidazo[1,5-a]pyrazin-5-yl]cyclohex-3-en-1-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 142539001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).