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-[methyl(propyl)amino]ethyl]urea

C23H44N4O3 — CID 90223977

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-[methyl(propyl)amino]ethyl]urea
SMILESCCCN(C)CCN(CC)C(=O)N[C@H]1C[C@@H]2CC3(CC[C@H]2N(CCC)C1)OCCO3
InChIInChI=1S/C23H44N4O3/c1-5-10-25(4)12-13-26(7-3)22(28)24-20-16-19-17-23(29-14-15-30-23)9-8-21(19)27(18-20)11-6-2/h19-21H,5-18H2,1-4H3,(H,24,28)/t19-,20+,21-/m1/s1
InChIKeyMFUQOZUKZUNJRY-QHAWAJNXSA-N
MW424.63 g/mol
LogP2.76
Rot. Bonds9

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-[methyl(propyl)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-[methyl(propyl)amino]ethyl]urea (PubChem CID 90223977) has the molecular formula C23H44N4O3 and a molecular weight of 424.63 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-[methyl(propyl)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-[methyl(propyl)amino]ethyl]urea
PubChem CID90223977
Molecular FormulaC23H44N4O3
Molecular Weight424.63 g/mol
Exact Mass424.34
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-[methyl(propyl)amino]ethyl]urea
SMILESCCCN(C)CCN(CC)C(=O)N[C@H]1C[C@@H]2CC3(CC[C@H]2N(CCC)C1)OCCO3
InChIInChI=1S/C23H44N4O3/c1-5-10-25(4)12-13-26(7-3)22(28)24-20-16-19-17-23(29-14-15-30-23)9-8-21(19)27(18-20)11-6-2/h19-21H,5-18H2,1-4H3,(H,24,28)/t19-,20+,21-/m1/s1
InChIKeyMFUQOZUKZUNJRY-QHAWAJNXSA-N
XLogP2.76
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[methyl(propyl)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-[methyl(propyl)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-[methyl(propyl)amino]ethyl]urea (CID 90223977) 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-[methyl(propyl)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-[methyl(propyl)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-[methyl(propyl)amino]ethyl]urea is CCCN(C)CCN(CC)C(=O)N[C@H]1C[C@@H]2CC3(CC[C@H]2N(CCC)C1)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-[methyl(propyl)amino]ethyl]urea?
The InChIKey is MFUQOZUKZUNJRY-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H44N4O3/c1-5-10-25(4)12-13-26(7-3)22(28)24-20-16-19-17-23(29-14-15-30-23)9-8-21(19)27(18-20)11-6-2/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-[methyl(propyl)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-[methyl(propyl)amino]ethyl]urea has a molecular weight of 424.63 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-[methyl(propyl)amino]ethyl]urea is sourced from PubChem (CID 90223977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).