1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea

C16H29N3O3 — CID 90224230

IUPAC1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea
SMILESCCCN1C[C@@H](NC(=O)NC)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C16H29N3O3/c1-3-6-19-11-13(18-15(20)17-2)9-12-10-16(5-4-14(12)19)21-7-8-22-16/h12-14H,3-11H2,1-2H3,(H2,17,18,20)/t12-,13+,14-/m1/s1
InChIKeyQDLRUNLHNSXRCL-HZSPNIEDSA-N
MW311.43 g/mol
LogP1.31
Rot. Bonds3

About 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea

1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea (PubChem CID 90224230) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea
PubChem CID90224230
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea
SMILESCCCN1C[C@@H](NC(=O)NC)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C16H29N3O3/c1-3-6-19-11-13(18-15(20)17-2)9-12-10-16(5-4-14(12)19)21-7-8-22-16/h12-14H,3-11H2,1-2H3,(H2,17,18,20)/t12-,13+,14-/m1/s1
InChIKeyQDLRUNLHNSXRCL-HZSPNIEDSA-N
XLogP1.31
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea?
The IUPAC name of 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea (CID 90224230) is 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea.
What is the SMILES notation for 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea?
The canonical SMILES for 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea is CCCN1C[C@@H](NC(=O)NC)C[C@@H]2CC3(CC[C@H]21)OCCO3.
What is the InChIKey of 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea?
The InChIKey is QDLRUNLHNSXRCL-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-3-6-19-11-13(18-15(20)17-2)9-12-10-16(5-4-14(12)19)21-7-8-22-16/h12-14H,3-11H2,1-2H3,(H2,17,18,20)/t12-,13+,14-/m1/s1.
What are the key properties of 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea?
1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea has a molecular weight of 311.43 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-3-methylurea is sourced from PubChem (CID 90224230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).