1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

C32H25N5O — CID 67503427

IUPAC1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4cc5ccccc5o4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C32H25N5O/c33-32(16-6-17-32)22-14-12-20(13-15-22)29-28(27-19-21-7-1-4-11-26(21)38-27)36-31-23-8-2-3-9-24(23)35-30-25(37(29)31)10-5-18-34-30/h1-5,7-15,18-19H,6,16-17,33H2,(H,34,35)
InChIKeyQIMBLVUMEWHWMN-UHFFFAOYSA-N
MW495.59 g/mol
LogP7.41
Rot. Bonds3

About 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine

1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (PubChem CID 67503427) has the molecular formula C32H25N5O and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
PubChem CID67503427
Molecular FormulaC32H25N5O
Molecular Weight495.59 g/mol
Exact Mass495.21
IUPAC Name1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3c(-c4cc5ccccc5o4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
InChIInChI=1S/C32H25N5O/c33-32(16-6-17-32)22-14-12-20(13-15-22)29-28(27-19-21-7-1-4-11-26(21)38-27)36-31-23-8-2-3-9-24(23)35-30-25(37(29)31)10-5-18-34-30/h1-5,7-15,18-19H,6,16-17,33H2,(H,34,35)
InChIKeyQIMBLVUMEWHWMN-UHFFFAOYSA-N
XLogP7.41
TPSA81.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine (CID 67503427) is 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3c(-c4cc5ccccc5o4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1.
What is the InChIKey of 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
The InChIKey is QIMBLVUMEWHWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O/c33-32(16-6-17-32)22-14-12-20(13-15-22)29-28(27-19-21-7-1-4-11-26(21)38-27)36-31-23-8-2-3-9-24(23)35-30-25(37(29)31)10-5-18-34-30/h1-5,7-15,18-19H,6,16-17,33H2,(H,34,35).
What are the key properties of 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine?
1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine has a molecular weight of 495.59 g/mol, XLogP of 7.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1-benzofuran-2-yl)-2,5,13,15-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 67503427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).