N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide

C25H30N4O2 — CID 1389537

IUPACN-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide
SMILESO=CNc1ccc2c(c1)N(C(=O)CCN1CCN3CCC[C@@H]3C1)c1ccccc1CC2
InChIInChI=1S/C25H30N4O2/c30-18-26-21-10-9-20-8-7-19-4-1-2-6-23(19)29(24(20)16-21)25(31)11-13-27-14-15-28-12-3-5-22(28)17-27/h1-2,4,6,9-10,16,18,22H,3,5,7-8,11-15,17H2,(H,26,30)/t22-/m1/s1
InChIKeyAIAKWXSQLVHIPC-JOCHJYFZSA-N
MW418.54 g/mol
LogP3.19
Rot. Bonds5

About N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide

N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide (PubChem CID 1389537) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide.

Molecular Properties

Compound NameN-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide
PubChem CID1389537
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide
SMILESO=CNc1ccc2c(c1)N(C(=O)CCN1CCN3CCC[C@@H]3C1)c1ccccc1CC2
InChIInChI=1S/C25H30N4O2/c30-18-26-21-10-9-20-8-7-19-4-1-2-6-23(19)29(24(20)16-21)25(31)11-13-27-14-15-28-12-3-5-22(28)17-27/h1-2,4,6,9-10,16,18,22H,3,5,7-8,11-15,17H2,(H,26,30)/t22-/m1/s1
InChIKeyAIAKWXSQLVHIPC-JOCHJYFZSA-N
XLogP3.19
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide?
The IUPAC name of N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide (CID 1389537) is N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide.
What is the SMILES notation for N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide?
The canonical SMILES for N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide is O=CNc1ccc2c(c1)N(C(=O)CCN1CCN3CCC[C@@H]3C1)c1ccccc1CC2.
What is the InChIKey of N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide?
The InChIKey is AIAKWXSQLVHIPC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30N4O2/c30-18-26-21-10-9-20-8-7-19-4-1-2-6-23(19)29(24(20)16-21)25(31)11-13-27-14-15-28-12-3-5-22(28)17-27/h1-2,4,6,9-10,16,18,22H,3,5,7-8,11-15,17H2,(H,26,30)/t22-/m1/s1.
What are the key properties of N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide?
N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide has a molecular weight of 418.54 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-[3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]formamide is sourced from PubChem (CID 1389537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).