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-(1,4-oxazepan-4-yl)ethyl]urea

C24H44N4O4 — CID 90223976

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-(1,4-oxazepan-4-yl)ethyl]urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN2CCCOCC2)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C24H44N4O4/c1-3-8-28-19-21(17-20-18-24(7-6-22(20)28)31-15-16-32-24)25-23(29)27(4-2)11-10-26-9-5-13-30-14-12-26/h20-22H,3-19H2,1-2H3,(H,25,29)/t20-,21+,22-/m1/s1
InChIKeyYIJBRILIOZLKJD-BHIFYINESA-N
MW452.64 g/mol
LogP2.14
Rot. Bonds7

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-(1,4-oxazepan-4-yl)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-(1,4-oxazepan-4-yl)ethyl]urea (PubChem CID 90223976) has the molecular formula C24H44N4O4 and a molecular weight of 452.64 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-(1,4-oxazepan-4-yl)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-(1,4-oxazepan-4-yl)ethyl]urea
PubChem CID90223976
Molecular FormulaC24H44N4O4
Molecular Weight452.64 g/mol
Exact Mass452.34
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-(1,4-oxazepan-4-yl)ethyl]urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN2CCCOCC2)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C24H44N4O4/c1-3-8-28-19-21(17-20-18-24(7-6-22(20)28)31-15-16-32-24)25-23(29)27(4-2)11-10-26-9-5-13-30-14-12-26/h20-22H,3-19H2,1-2H3,(H,25,29)/t20-,21+,22-/m1/s1
InChIKeyYIJBRILIOZLKJD-BHIFYINESA-N
XLogP2.14
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 52.14
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-(1,4-oxazepan-4-yl)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-(1,4-oxazepan-4-yl)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-(1,4-oxazepan-4-yl)ethyl]urea (CID 90223976) 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-(1,4-oxazepan-4-yl)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-(1,4-oxazepan-4-yl)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-(1,4-oxazepan-4-yl)ethyl]urea is CCCN1C[C@@H](NC(=O)N(CC)CCN2CCCOCC2)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-(1,4-oxazepan-4-yl)ethyl]urea?
The InChIKey is YIJBRILIOZLKJD-BHIFYINESA-N. The full InChI is InChI=1S/C24H44N4O4/c1-3-8-28-19-21(17-20-18-24(7-6-22(20)28)31-15-16-32-24)25-23(29)27(4-2)11-10-26-9-5-13-30-14-12-26/h20-22H,3-19H2,1-2H3,(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-(1,4-oxazepan-4-yl)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-(1,4-oxazepan-4-yl)ethyl]urea has a molecular weight of 452.64 g/mol, XLogP of 2.14, 7 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-(1,4-oxazepan-4-yl)ethyl]urea is sourced from PubChem (CID 90223976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).