3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide

C23H30N6O3 — CID 126463767

IUPAC3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCOCCC(=O)NC(C)c1nnc2n1CCN(Cc1ccc3cccc(OC)c3n1)CC2
InChIInChI=1S/C23H30N6O3/c1-16(24-21(30)10-14-31-2)23-27-26-20-9-11-28(12-13-29(20)23)15-18-8-7-17-5-4-6-19(32-3)22(17)25-18/h4-8,16H,9-15H2,1-3H3,(H,24,30)
InChIKeySYVHAAFIAIPURG-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.11
Rot. Bonds8

About 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide

3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (PubChem CID 126463767) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
PubChem CID126463767
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
SMILESCOCCC(=O)NC(C)c1nnc2n1CCN(Cc1ccc3cccc(OC)c3n1)CC2
InChIInChI=1S/C23H30N6O3/c1-16(24-21(30)10-14-31-2)23-27-26-20-9-11-28(12-13-29(20)23)15-18-8-7-17-5-4-6-19(32-3)22(17)25-18/h4-8,16H,9-15H2,1-3H3,(H,24,30)
InChIKeySYVHAAFIAIPURG-UHFFFAOYSA-N
XLogP2.11
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The IUPAC name of 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide (CID 126463767) is 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The canonical SMILES for 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is COCCC(=O)NC(C)c1nnc2n1CCN(Cc1ccc3cccc(OC)c3n1)CC2.
What is the InChIKey of 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
The InChIKey is SYVHAAFIAIPURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-16(24-21(30)10-14-31-2)23-27-26-20-9-11-28(12-13-29(20)23)15-18-8-7-17-5-4-6-19(32-3)22(17)25-18/h4-8,16H,9-15H2,1-3H3,(H,24,30).
What are the key properties of 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide?
3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide has a molecular weight of 438.53 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide is sourced from PubChem (CID 126463767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).