(2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide

C27H33N5O — CID 46888760

IUPAC(2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
InChIInChI=1S/C27H33N5O/c1-31-15-7-13-25(31)27(33)30-17-22-21-11-4-3-8-20(21)16-29-23(22)18-32(2)24-12-5-9-19-10-6-14-28-26(19)24/h3-4,6,8,10-11,14,16,24-25H,5,7,9,12-13,15,17-18H2,1-2H3,(H,30,33)/t24-,25-/m0/s1
InChIKeyIRBOGXGBKXNRNU-DQEYMECFSA-N
MW443.60 g/mol
LogP3.85
Rot. Bonds6

About (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 46888760) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID46888760
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name(2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCN1CCC[C@H]1C(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
InChIInChI=1S/C27H33N5O/c1-31-15-7-13-25(31)27(33)30-17-22-21-11-4-3-8-20(21)16-29-23(22)18-32(2)24-12-5-9-19-10-6-14-28-26(19)24/h3-4,6,8,10-11,14,16,24-25H,5,7,9,12-13,15,17-18H2,1-2H3,(H,30,33)/t24-,25-/m0/s1
InChIKeyIRBOGXGBKXNRNU-DQEYMECFSA-N
XLogP3.85
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 46888760) is (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide is CN1CCC[C@H]1C(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12.
What is the InChIKey of (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IRBOGXGBKXNRNU-DQEYMECFSA-N. The full InChI is InChI=1S/C27H33N5O/c1-31-15-7-13-25(31)27(33)30-17-22-21-11-4-3-8-20(21)16-29-23(22)18-32(2)24-12-5-9-19-10-6-14-28-26(19)24/h3-4,6,8,10-11,14,16,24-25H,5,7,9,12-13,15,17-18H2,1-2H3,(H,30,33)/t24-,25-/m0/s1.
What are the key properties of (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46888760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).