3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea

C23H44N4O4 — CID 90223975

IUPAC3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN(C)CCOC)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C23H44N4O4/c1-5-9-27-18-20(16-19-17-23(8-7-21(19)27)30-14-15-31-23)24-22(28)26(6-2)11-10-25(3)12-13-29-4/h19-21H,5-18H2,1-4H3,(H,24,28)/t19-,20+,21-/m1/s1
InChIKeyALDDWXVXSAXVTP-QHAWAJNXSA-N
MW440.63 g/mol
LogP1.99
Rot. Bonds10

About 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea

3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea (PubChem CID 90223975) has the molecular formula C23H44N4O4 and a molecular weight of 440.63 g/mol. Its IUPAC name is 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea.

Molecular Properties

Compound Name3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea
PubChem CID90223975
Molecular FormulaC23H44N4O4
Molecular Weight440.63 g/mol
Exact Mass440.34
IUPAC Name3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN(C)CCOC)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C23H44N4O4/c1-5-9-27-18-20(16-19-17-23(8-7-21(19)27)30-14-15-31-23)24-22(28)26(6-2)11-10-25(3)12-13-29-4/h19-21H,5-18H2,1-4H3,(H,24,28)/t19-,20+,21-/m1/s1
InChIKeyALDDWXVXSAXVTP-QHAWAJNXSA-N
XLogP1.99
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea?
The IUPAC name of 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea (CID 90223975) is 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea.
What is the SMILES notation for 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea?
The canonical SMILES for 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea is CCCN1C[C@@H](NC(=O)N(CC)CCN(C)CCOC)C[C@@H]2CC3(CC[C@H]21)OCCO3.
What is the InChIKey of 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea?
The InChIKey is ALDDWXVXSAXVTP-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H44N4O4/c1-5-9-27-18-20(16-19-17-23(8-7-21(19)27)30-14-15-31-23)24-22(28)26(6-2)11-10-25(3)12-13-29-4/h19-21H,5-18H2,1-4H3,(H,24,28)/t19-,20+,21-/m1/s1.
What are the key properties of 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea?
3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea has a molecular weight of 440.63 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-[2-[2-methoxyethyl(methyl)amino]ethyl]urea is sourced from PubChem (CID 90223975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).