1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea

C26H33N5O — CID 46888376

IUPAC1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea
SMILESCN(C)C(=O)NCCCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
InChIInChI=1S/C26H33N5O/c1-30(2)26(32)28-16-8-13-22-21-12-5-4-9-20(21)17-29-23(22)18-31(3)24-14-6-10-19-11-7-15-27-25(19)24/h4-5,7,9,11-12,15,17,24H,6,8,10,13-14,16,18H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyKEFWRLINBWLZQM-DEOSSOPVSA-N
MW431.58 g/mol
LogP4.34
Rot. Bonds7

About 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea

1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea (PubChem CID 46888376) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea
PubChem CID46888376
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea
SMILESCN(C)C(=O)NCCCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12
InChIInChI=1S/C26H33N5O/c1-30(2)26(32)28-16-8-13-22-21-12-5-4-9-20(21)17-29-23(22)18-31(3)24-14-6-10-19-11-7-15-27-25(19)24/h4-5,7,9,11-12,15,17,24H,6,8,10,13-14,16,18H2,1-3H3,(H,28,32)/t24-/m0/s1
InChIKeyKEFWRLINBWLZQM-DEOSSOPVSA-N
XLogP4.34
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea?
The IUPAC name of 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea (CID 46888376) is 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea is CN(C)C(=O)NCCCc1c(CN(C)[C@H]2CCCc3cccnc32)ncc2ccccc12.
What is the InChIKey of 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea?
The InChIKey is KEFWRLINBWLZQM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33N5O/c1-30(2)26(32)28-16-8-13-22-21-12-5-4-9-20(21)17-29-23(22)18-31(3)24-14-6-10-19-11-7-15-27-25(19)24/h4-5,7,9,11-12,15,17,24H,6,8,10,13-14,16,18H2,1-3H3,(H,28,32)/t24-/m0/s1.
What are the key properties of 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea?
1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea has a molecular weight of 431.58 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-[3-[[methyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]isoquinolin-4-yl]propyl]urea is sourced from PubChem (CID 46888376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).