N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine

C31H39N3O2 — CID 127035309

IUPACN-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine
SMILESCOc1cccc2cc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)oc12
InChIInChI=1S/C31H39N3O2/c1-35-29-18-12-13-23-21-24(36-31(23)29)22-32-19-10-3-2-4-11-20-33-30-25-14-6-5-7-16-27(25)34-28-17-9-8-15-26(28)30/h8-9,12-13,15,17-18,21,32H,2-7,10-11,14,16,19-20,22H2,1H3,(H,33,34)
InChIKeyVHCQVFSYGHOPKW-UHFFFAOYSA-N
MW485.67 g/mol
LogP7.41
Rot. Bonds12

About N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine

N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine (PubChem CID 127035309) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine.

Molecular Properties

Compound NameN-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine
PubChem CID127035309
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC NameN-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine
SMILESCOc1cccc2cc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)oc12
InChIInChI=1S/C31H39N3O2/c1-35-29-18-12-13-23-21-24(36-31(23)29)22-32-19-10-3-2-4-11-20-33-30-25-14-6-5-7-16-27(25)34-28-17-9-8-15-26(28)30/h8-9,12-13,15,17-18,21,32H,2-7,10-11,14,16,19-20,22H2,1H3,(H,33,34)
InChIKeyVHCQVFSYGHOPKW-UHFFFAOYSA-N
XLogP7.41
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine?
The IUPAC name of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine (CID 127035309) is N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine.
What is the SMILES notation for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine?
The canonical SMILES for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine is COc1cccc2cc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCCC4)oc12.
What is the InChIKey of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine?
The InChIKey is VHCQVFSYGHOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-35-29-18-12-13-23-21-24(36-31(23)29)22-32-19-10-3-2-4-11-20-33-30-25-14-6-5-7-16-27(25)34-28-17-9-8-15-26(28)30/h8-9,12-13,15,17-18,21,32H,2-7,10-11,14,16,19-20,22H2,1H3,(H,33,34).
What are the key properties of N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine?
N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine has a molecular weight of 485.67 g/mol, XLogP of 7.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1-benzofuran-2-yl)methyl]-N'-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)heptane-1,7-diamine is sourced from PubChem (CID 127035309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).