4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C27H28N8OS — CID 25020101

IUPAC4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1c(CN2CCN(CCn3ccc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)sc2ccccc12
InChIInChI=1S/C27H28N8OS/c1-18-19-5-2-3-7-22(19)37-23(18)17-33-12-10-32(11-13-33)14-15-34-9-8-20-25(34)30-27(28)35-26(20)29-24(31-35)21-6-4-16-36-21/h2-9,16H,10-15,17H2,1H3,(H2,28,30)
InChIKeyYAVWCXAJPFHLCF-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.26
Rot. Bonds6

About 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 25020101) has the molecular formula C27H28N8OS and a molecular weight of 512.64 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID25020101
Molecular FormulaC27H28N8OS
Molecular Weight512.64 g/mol
Exact Mass512.21
IUPAC Name4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1c(CN2CCN(CCn3ccc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)sc2ccccc12
InChIInChI=1S/C27H28N8OS/c1-18-19-5-2-3-7-22(19)37-23(18)17-33-12-10-32(11-13-33)14-15-34-9-8-20-25(34)30-27(28)35-26(20)29-24(31-35)21-6-4-16-36-21/h2-9,16H,10-15,17H2,1H3,(H2,28,30)
InChIKeyYAVWCXAJPFHLCF-UHFFFAOYSA-N
XLogP4.26
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 25020101) is 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Cc1c(CN2CCN(CCn3ccc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)sc2ccccc12.
What is the InChIKey of 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is YAVWCXAJPFHLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8OS/c1-18-19-5-2-3-7-22(19)37-23(18)17-33-12-10-32(11-13-33)14-15-34-9-8-20-25(34)30-27(28)35-26(20)29-24(31-35)21-6-4-16-36-21/h2-9,16H,10-15,17H2,1H3,(H2,28,30).
What are the key properties of 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 512.64 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-10-[2-[4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 25020101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).