3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea

C41H68N6O6 — CID 144644538

About 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea

3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea (PubChem CID 144644538) has the molecular formula C41H68N6O6 and a molecular weight of 741.03 g/mol. Its IUPAC name is 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea
• PubChem CID: 144644538
• Molecular Formula: C41H68N6O6
• Molecular Weight: 741.03 g/mol
• Exact Mass: 740.52
• IUPAC Name: 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea
• SMILES: CCCN1C[C@@H](NC(=O)N(C)Cc2ccccc2)C[C@@H]2CC3(CC[C@H]21)OCC(CCCN1C[C@@H](NC(=O)N(C)C)C[C@@H]2CCOCCOCCCC21)O3
• InChI: InChI=1S/C41H68N6O6/c1-5-18-46-28-35(43-40(49)45(4)27-31-11-7-6-8-12-31)25-33-26-41(17-15-38(33)46)52-30-36(53-41)13-9-19-47-29-34(42-39(48)44(2)3)24-32-16-21-51-23-22-50-20-10-14-37(32)47/h6-8,11-12,32-38H,5,9-10,13-30H2,1-4H3,(H,42,48)(H,43,49)/t32-,33+,34-,35-,36?,37?,38+,41?/m0/s1
• InChIKey: LYMMEWVSPPNYMO-DIRZIQEXSA-N
• XLogP: 4.92
• TPSA: 108.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.03
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea?

The IUPAC name of 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea (CID 144644538) is 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea.

What is the SMILES notation for 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea?

The canonical SMILES for 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea is CCCN1C[C@@H](NC(=O)N(C)Cc2ccccc2)C[C@@H]2CC3(CC[C@H]21)OCC(CCCN1C[C@@H](NC(=O)N(C)C)C[C@@H]2CCOCCOCCCC21)O3.

What is the InChIKey of 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea?

The InChIKey is LYMMEWVSPPNYMO-DIRZIQEXSA-N. The full InChI is InChI=1S/C41H68N6O6/c1-5-18-46-28-35(43-40(49)45(4)27-31-11-7-6-8-12-31)25-33-26-41(17-15-38(33)46)52-30-36(53-41)13-9-19-47-29-34(42-39(48)44(2)3)24-32-16-21-51-23-22-50-20-10-14-37(32)47/h6-8,11-12,32-38H,5,9-10,13-30H2,1-4H3,(H,42,48)(H,43,49)/t32-,33+,34-,35-,36?,37?,38+,41?/m0/s1.

What are the key properties of 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea?

3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea has a molecular weight of 741.03 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,14S)-12-[3-[(3'S,4'aR,8'aR)-3'-[[benzyl(methyl)carbamoyl]amino]-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4-yl]propyl]-4,7-dioxa-12-azabicyclo[9.4.0]pentadecan-14-yl]-1,1-dimethylurea is sourced from PubChem (CID 144644538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).