[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane

C28H47ClN4O7P2 — CID 145307359

IUPAC[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane
SMILESCC.CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NCCC(PO)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H41ClN4O7P2.C2H6/c1-4-30(5-2)16-6-8-19(3)31(23-12-14-28-22-18-20(27)10-11-21(22)23)26(33)38-17-7-9-24(32)29-15-13-25(39-34)40(35,36)37;1-2/h10-12,14,18-19,25,34,39H,4-9,13,15-17H2,1-3H3,(H,29,32)(H2,35,36,37);1-2H3
InChIKeyUIWXSPFIYFJBKB-UHFFFAOYSA-N
MW649.11 g/mol
LogP5.74
Rot. Bonds17

About [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane

[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane (PubChem CID 145307359) has the molecular formula C28H47ClN4O7P2 and a molecular weight of 649.11 g/mol. Its IUPAC name is [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane.

Molecular Properties

Compound Name[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane
PubChem CID145307359
Molecular FormulaC28H47ClN4O7P2
Molecular Weight649.11 g/mol
Exact Mass648.26
IUPAC Name[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane
SMILESCC.CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NCCC(PO)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H41ClN4O7P2.C2H6/c1-4-30(5-2)16-6-8-19(3)31(23-12-14-28-22-18-20(27)10-11-21(22)23)26(33)38-17-7-9-24(32)29-15-13-25(39-34)40(35,36)37;1-2/h10-12,14,18-19,25,34,39H,4-9,13,15-17H2,1-3H3,(H,29,32)(H2,35,36,37);1-2H3
InChIKeyUIWXSPFIYFJBKB-UHFFFAOYSA-N
XLogP5.74
TPSA152.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.11
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane?
The IUPAC name of [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane (CID 145307359) is [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane.
What is the SMILES notation for [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane?
The canonical SMILES for [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane is CC.CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NCCC(PO)P(=O)(O)O)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane?
The InChIKey is UIWXSPFIYFJBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN4O7P2.C2H6/c1-4-30(5-2)16-6-8-19(3)31(23-12-14-28-22-18-20(27)10-11-21(22)23)26(33)38-17-7-9-24(32)29-15-13-25(39-34)40(35,36)37;1-2/h10-12,14,18-19,25,34,39H,4-9,13,15-17H2,1-3H3,(H,29,32)(H2,35,36,37);1-2H3.
What are the key properties of [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane?
[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane has a molecular weight of 649.11 g/mol, XLogP of 5.74, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane is sourced from PubChem (CID 145307359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).