2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate

C30H42ClN4O6P — CID 155670057

IUPAC2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCN(CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12)CCO[P@@](=O)(N[C@@H](C)C(=O)OCCOC)Oc1ccccc1
InChIInChI=1S/C30H42ClN4O6P/c1-5-35(17-9-10-23(2)33-28-15-16-32-29-22-25(31)13-14-27(28)29)18-19-40-42(37,41-26-11-7-6-8-12-26)34-24(3)30(36)39-21-20-38-4/h6-8,11-16,22-24H,5,9-10,17-21H2,1-4H3,(H,32,33)(H,34,37)/t23-,24+,42+/m1/s1
InChIKeyCDXSMDXTOYJMRY-VGTTZPSPSA-N
MW621.12 g/mol
LogP6.16
Rot. Bonds19

About 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate

2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 155670057) has the molecular formula C30H42ClN4O6P and a molecular weight of 621.12 g/mol. Its IUPAC name is 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID155670057
Molecular FormulaC30H42ClN4O6P
Molecular Weight621.12 g/mol
Exact Mass620.25
IUPAC Name2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCN(CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12)CCO[P@@](=O)(N[C@@H](C)C(=O)OCCOC)Oc1ccccc1
InChIInChI=1S/C30H42ClN4O6P/c1-5-35(17-9-10-23(2)33-28-15-16-32-29-22-25(31)13-14-27(28)29)18-19-40-42(37,41-26-11-7-6-8-12-26)34-24(3)30(36)39-21-20-38-4/h6-8,11-16,22-24H,5,9-10,17-21H2,1-4H3,(H,32,33)(H,34,37)/t23-,24+,42+/m1/s1
InChIKeyCDXSMDXTOYJMRY-VGTTZPSPSA-N
XLogP6.16
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.12
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-(2,2,2-trichloroethoxy)phosphoryl]amino]-3-methylbutanoate
CID 155670014
2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate
CID 155670045
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-[2-(prop-1-en-2-ylamino)oxyethyl]pentane-1,4-diamine
CID 146188349
1-N-(2-aminoethyl)-4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine;ethane;methanamine
CID 153353135
4-N-(7-chloroquinolin-4-yl)-1-N-ethyl-1-N-pentylpentane-1,4-diamine
CID 178050529
CID 134081808
CID 134081808
2-[[(4S)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]-1,1,2,2-tetradeuterioethanol
CID 171394724
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
4-N-(7-chloro-3-tritioquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 10087451
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethyl hydrogen sulfate;5,7-dihydroxy-2-phenylchromen-4-one
CID 87776022

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate (CID 155670057) is 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate is CCN(CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12)CCO[P@@](=O)(N[C@@H](C)C(=O)OCCOC)Oc1ccccc1.
What is the InChIKey of 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CDXSMDXTOYJMRY-VGTTZPSPSA-N. The full InChI is InChI=1S/C30H42ClN4O6P/c1-5-35(17-9-10-23(2)33-28-15-16-32-29-22-25(31)13-14-27(28)29)18-19-40-42(37,41-26-11-7-6-8-12-26)34-24(3)30(36)39-21-20-38-4/h6-8,11-16,22-24H,5,9-10,17-21H2,1-4H3,(H,32,33)(H,34,37)/t23-,24+,42+/m1/s1.
What are the key properties of 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate?
2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 621.12 g/mol, XLogP of 6.16, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2S)-2-[[2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155670057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).