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-[3-methoxypropyl(methyl)amino]ethyl]urea

C24H46N4O4 — CID 90223974

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-[3-methoxypropyl(methyl)amino]ethyl]urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN(C)CCCOC)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C24H46N4O4/c1-5-10-28-19-21(17-20-18-24(9-8-22(20)28)31-15-16-32-24)25-23(29)27(6-2)13-12-26(3)11-7-14-30-4/h20-22H,5-19H2,1-4H3,(H,25,29)/t20-,21+,22-/m1/s1
InChIKeyFGKFBIFBJOKSQD-BHIFYINESA-N
MW454.66 g/mol
LogP2.38
Rot. Bonds11

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-[3-methoxypropyl(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-[3-methoxypropyl(methyl)amino]ethyl]urea (PubChem CID 90223974) has the molecular formula C24H46N4O4 and a molecular weight of 454.66 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-[3-methoxypropyl(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-[3-methoxypropyl(methyl)amino]ethyl]urea
PubChem CID90223974
Molecular FormulaC24H46N4O4
Molecular Weight454.66 g/mol
Exact Mass454.35
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-[3-methoxypropyl(methyl)amino]ethyl]urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN(C)CCCOC)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C24H46N4O4/c1-5-10-28-19-21(17-20-18-24(9-8-22(20)28)31-15-16-32-24)25-23(29)27(6-2)13-12-26(3)11-7-14-30-4/h20-22H,5-19H2,1-4H3,(H,25,29)/t20-,21+,22-/m1/s1
InChIKeyFGKFBIFBJOKSQD-BHIFYINESA-N
XLogP2.38
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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-[3-methoxypropyl(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-[3-methoxypropyl(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-[3-methoxypropyl(methyl)amino]ethyl]urea (CID 90223974) 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-[3-methoxypropyl(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-[3-methoxypropyl(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-[3-methoxypropyl(methyl)amino]ethyl]urea is CCCN1C[C@@H](NC(=O)N(CC)CCN(C)CCCOC)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-[3-methoxypropyl(methyl)amino]ethyl]urea?
The InChIKey is FGKFBIFBJOKSQD-BHIFYINESA-N. The full InChI is InChI=1S/C24H46N4O4/c1-5-10-28-19-21(17-20-18-24(9-8-22(20)28)31-15-16-32-24)25-23(29)27(6-2)13-12-26(3)11-7-14-30-4/h20-22H,5-19H2,1-4H3,(H,25,29)/t20-,21+,22-/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-[3-methoxypropyl(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-[3-methoxypropyl(methyl)amino]ethyl]urea has a molecular weight of 454.66 g/mol, XLogP of 2.38, 11 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-[3-methoxypropyl(methyl)amino]ethyl]urea is sourced from PubChem (CID 90223974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).