N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide

C29H42N4O2 — CID 70971835

IUPACN-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide
SMILESCCCOCCNCCNc1ccc2c(NC(=O)C[C@]34CCCC5CC(CC5C3)C4)cccc2n1
InChIInChI=1S/C29H42N4O2/c1-2-14-35-15-13-30-11-12-31-27-9-8-24-25(32-27)6-3-7-26(24)33-28(34)20-29-10-4-5-22-16-21(18-29)17-23(22)19-29/h3,6-9,21-23,30H,2,4-5,10-20H2,1H3,(H,31,32)(H,33,34)/t21?,22?,23?,29-/m0/s1
InChIKeyHCFMTGJNTNMCTR-URVZYQOPSA-N
MW478.68 g/mol
LogP5.60
Rot. Bonds12

About N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide

N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide (PubChem CID 70971835) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide
PubChem CID70971835
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC NameN-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide
SMILESCCCOCCNCCNc1ccc2c(NC(=O)C[C@]34CCCC5CC(CC5C3)C4)cccc2n1
InChIInChI=1S/C29H42N4O2/c1-2-14-35-15-13-30-11-12-31-27-9-8-24-25(32-27)6-3-7-26(24)33-28(34)20-29-10-4-5-22-16-21(18-29)17-23(22)19-29/h3,6-9,21-23,30H,2,4-5,10-20H2,1H3,(H,31,32)(H,33,34)/t21?,22?,23?,29-/m0/s1
InChIKeyHCFMTGJNTNMCTR-URVZYQOPSA-N
XLogP5.60
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-N-[2-[2-(heptylamino)ethylamino]quinolin-5-yl]acetamide
CID 10288775
2-(1-adamantyl)-N-[2-[3-(2-ethylbutylamino)propylamino]quinolin-5-yl]acetamide
CID 69071942
2-(1-adamantyl)-N-[2-[3-(2-methylpentylamino)propylamino]quinolin-5-yl]acetamide
CID 71034487
2-(1-adamantyl)-N-[2-[2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethylamino]quinolin-5-yl]acetamide
CID 10128120
2-(1-adamantyl)-N-[2-[3-(benzylamino)propylamino]quinolin-5-yl]acetamide
CID 69065439
2-(1-adamantyl)-N-[2-[3-(furan-2-ylmethylamino)propylamino]quinolin-5-yl]acetamide
CID 69065834
2-(1-adamantyl)-N-[2-[3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)propylamino]quinolin-5-yl]acetamide
CID 69071957
2-(1-adamantyl)-N-[6-chloro-2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide;dihydrochloride
CID 69071923
ethane;N-[2-[2-(ethylamino)ethylamino]quinolin-5-yl]-2-(3-propan-2-ylcyclohex-2-en-1-yl)acetamide;pentane
CID 142809657
2-(1-adamantyl)-N-[2-[[1-(3-hydroxyphenyl)-3,4-dimethylpentan-3-yl]amino]quinolin-5-yl]acetamide
CID 69071967
2-(1-adamantyl)-N-[2-[2-aminoethyl(2-hydroxyethyl)amino]quinolin-5-yl]acetamide
CID 10127096
2-(1-adamantyl)-N-[2-(3-hydroxypropylamino)-6-methylquinolin-5-yl]acetamide
CID 10126846

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide?
The IUPAC name of N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide (CID 70971835) is N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide.
What is the SMILES notation for N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide?
The canonical SMILES for N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide is CCCOCCNCCNc1ccc2c(NC(=O)C[C@]34CCCC5CC(CC5C3)C4)cccc2n1.
What is the InChIKey of N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide?
The InChIKey is HCFMTGJNTNMCTR-URVZYQOPSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-2-14-35-15-13-30-11-12-31-27-9-8-24-25(32-27)6-3-7-26(24)33-28(34)20-29-10-4-5-22-16-21(18-29)17-23(22)19-29/h3,6-9,21-23,30H,2,4-5,10-20H2,1H3,(H,31,32)(H,33,34)/t21?,22?,23?,29-/m0/s1.
What are the key properties of N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide?
N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide has a molecular weight of 478.68 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-propoxyethylamino)ethylamino]quinolin-5-yl]-2-[(7S)-7-tricyclo[5.3.1.03,9]undecanyl]acetamide is sourced from PubChem (CID 70971835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).