12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine

C34H46N2O3 — CID 123406826

IUPAC12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine
SMILESCOCCN(CCOC)C1CCC2=CC3=CCCC(c4ccc5ccncc5c4)CCC(C)C34CCC2(C1)O4
InChIInChI=1S/C34H46N2O3/c1-25-7-8-26(28-10-9-27-13-16-35-24-29(27)21-28)5-4-6-31-22-30-11-12-32(36(17-19-37-2)18-20-38-3)23-33(30)14-15-34(25,31)39-33/h6,9-10,13,16,21-22,24-26,32H,4-5,7-8,11-12,14-15,17-20,23H2,1-3H3
InChIKeyBXQCHQKMWMETRW-UHFFFAOYSA-N
MW530.75 g/mol
LogP6.83
Rot. Bonds8

About 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine

12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine (PubChem CID 123406826) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine.

Molecular Properties

Compound Name12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine
PubChem CID123406826
Molecular FormulaC34H46N2O3
Molecular Weight530.75 g/mol
Exact Mass530.35
IUPAC Name12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine
SMILESCOCCN(CCOC)C1CCC2=CC3=CCCC(c4ccc5ccncc5c4)CCC(C)C34CCC2(C1)O4
InChIInChI=1S/C34H46N2O3/c1-25-7-8-26(28-10-9-27-13-16-35-24-29(27)21-28)5-4-6-31-22-30-11-12-32(36(17-19-37-2)18-20-38-3)23-33(30)14-15-34(25,31)39-33/h6,9-10,13,16,21-22,24-26,32H,4-5,7-8,11-12,14-15,17-20,23H2,1-3H3
InChIKeyBXQCHQKMWMETRW-UHFFFAOYSA-N
XLogP6.83
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine?
The IUPAC name of 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine (CID 123406826) is 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine.
What is the SMILES notation for 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine?
The canonical SMILES for 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine is COCCN(CCOC)C1CCC2=CC3=CCCC(c4ccc5ccncc5c4)CCC(C)C34CCC2(C1)O4.
What is the InChIKey of 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine?
The InChIKey is BXQCHQKMWMETRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O3/c1-25-7-8-26(28-10-9-27-13-16-35-24-29(27)21-28)5-4-6-31-22-30-11-12-32(36(17-19-37-2)18-20-38-3)23-33(30)14-15-34(25,31)39-33/h6,9-10,13,16,21-22,24-26,32H,4-5,7-8,11-12,14-15,17-20,23H2,1-3H3.
What are the key properties of 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine?
12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine has a molecular weight of 530.75 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine is sourced from PubChem (CID 123406826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).