2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea

C30H37Cl2N5O4 — CID 150158076

IUPAC2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(NCCOCCOCCOCCNC(N)=O)nc3)c2)C1
InChIInChI=1S/C30H37Cl2N5O4/c1-37-19-26(25-16-24(31)17-28(32)27(25)20-37)22-4-2-3-21(15-22)23-5-6-29(36-18-23)34-7-9-39-11-13-41-14-12-40-10-8-35-30(33)38/h2-6,15-18,26H,7-14,19-20H2,1H3,(H,34,36)(H3,33,35,38)/t26-/m0/s1
InChIKeyFGRAEGDGCIUIPD-SANMLTNESA-N
MW602.56 g/mol
LogP4.76
Rot. Bonds15

About 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea

2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea (PubChem CID 150158076) has the molecular formula C30H37Cl2N5O4 and a molecular weight of 602.56 g/mol. Its IUPAC name is 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea.

Molecular Properties

Compound Name2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea
PubChem CID150158076
Molecular FormulaC30H37Cl2N5O4
Molecular Weight602.56 g/mol
Exact Mass601.22
IUPAC Name2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(NCCOCCOCCOCCNC(N)=O)nc3)c2)C1
InChIInChI=1S/C30H37Cl2N5O4/c1-37-19-26(25-16-24(31)17-28(32)27(25)20-37)22-4-2-3-21(15-22)23-5-6-29(36-18-23)34-7-9-39-11-13-41-14-12-40-10-8-35-30(33)38/h2-6,15-18,26H,7-14,19-20H2,1H3,(H,34,36)(H3,33,35,38)/t26-/m0/s1
InChIKeyFGRAEGDGCIUIPD-SANMLTNESA-N
XLogP4.76
TPSA110.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.56
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea?
The IUPAC name of 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea (CID 150158076) is 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea.
What is the SMILES notation for 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea?
The canonical SMILES for 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3ccc(NCCOCCOCCOCCNC(N)=O)nc3)c2)C1.
What is the InChIKey of 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea?
The InChIKey is FGRAEGDGCIUIPD-SANMLTNESA-N. The full InChI is InChI=1S/C30H37Cl2N5O4/c1-37-19-26(25-16-24(31)17-28(32)27(25)20-37)22-4-2-3-21(15-22)23-5-6-29(36-18-23)34-7-9-39-11-13-41-14-12-40-10-8-35-30(33)38/h2-6,15-18,26H,7-14,19-20H2,1H3,(H,34,36)(H3,33,35,38)/t26-/m0/s1.
What are the key properties of 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea?
2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea has a molecular weight of 602.56 g/mol, XLogP of 4.76, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[5-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]ethoxy]ethylurea is sourced from PubChem (CID 150158076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).