1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile

C28H35N5O — CID 145452142

IUPAC1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile
SMILESCn1c(C#N)cc2c1CCN(CCC1CCC(NCOCc3cccc4ncccc34)CC1)C2
InChIInChI=1S/C28H35N5O/c1-32-25(17-29)16-23-18-33(15-12-28(23)32)14-11-21-7-9-24(10-8-21)31-20-34-19-22-4-2-6-27-26(22)5-3-13-30-27/h2-6,13,16,21,24,31H,7-12,14-15,18-20H2,1H3
InChIKeyMXFVLFQFSSYTLK-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.52
Rot. Bonds8

About 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile

1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile (PubChem CID 145452142) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile
PubChem CID145452142
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile
SMILESCn1c(C#N)cc2c1CCN(CCC1CCC(NCOCc3cccc4ncccc34)CC1)C2
InChIInChI=1S/C28H35N5O/c1-32-25(17-29)16-23-18-33(15-12-28(23)32)14-11-21-7-9-24(10-8-21)31-20-34-19-22-4-2-6-27-26(22)5-3-13-30-27/h2-6,13,16,21,24,31H,7-12,14-15,18-20H2,1H3
InChIKeyMXFVLFQFSSYTLK-UHFFFAOYSA-N
XLogP4.52
TPSA66.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
The IUPAC name of 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile (CID 145452142) is 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile.
What is the SMILES notation for 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
The canonical SMILES for 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile is Cn1c(C#N)cc2c1CCN(CCC1CCC(NCOCc3cccc4ncccc34)CC1)C2.
What is the InChIKey of 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
The InChIKey is MXFVLFQFSSYTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-32-25(17-29)16-23-18-33(15-12-28(23)32)14-11-21-7-9-24(10-8-21)31-20-34-19-22-4-2-6-27-26(22)5-3-13-30-27/h2-6,13,16,21,24,31H,7-12,14-15,18-20H2,1H3.
What are the key properties of 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile has a molecular weight of 457.62 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[2-[4-(quinolin-5-ylmethoxymethylamino)cyclohexyl]ethyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carbonitrile is sourced from PubChem (CID 145452142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).