[(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride

C21H27Cl2N3O2 — CID 70018645

IUPAC[(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride
SMILESCl.Cl.O=C(O)NC1C[C@H]2CNCC(C(c3ccccc3)c3ccccc3)N2C1
InChIInChI=1S/C21H25N3O2.2ClH/c25-21(26)23-17-11-18-12-22-13-19(24(18)14-17)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;/h1-10,17-20,22-23H,11-14H2,(H,25,26);2*1H/t17?,18-,19?;;/m0../s1
InChIKeyPGEDWLLWUGMWNG-BPNXFLFVSA-N
MW424.37 g/mol
LogP3.34
Rot. Bonds4

About [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride

[(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride (PubChem CID 70018645) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride.

Molecular Properties

Compound Name[(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride
PubChem CID70018645
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Name[(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride
SMILESCl.Cl.O=C(O)NC1C[C@H]2CNCC(C(c3ccccc3)c3ccccc3)N2C1
InChIInChI=1S/C21H25N3O2.2ClH/c25-21(26)23-17-11-18-12-22-13-19(24(18)14-17)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;/h1-10,17-20,22-23H,11-14H2,(H,25,26);2*1H/t17?,18-,19?;;/m0../s1
InChIKeyPGEDWLLWUGMWNG-BPNXFLFVSA-N
XLogP3.34
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride?
The IUPAC name of [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride (CID 70018645) is [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride.
What is the SMILES notation for [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride?
The canonical SMILES for [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride is Cl.Cl.O=C(O)NC1C[C@H]2CNCC(C(c3ccccc3)c3ccccc3)N2C1.
What is the InChIKey of [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride?
The InChIKey is PGEDWLLWUGMWNG-BPNXFLFVSA-N. The full InChI is InChI=1S/C21H25N3O2.2ClH/c25-21(26)23-17-11-18-12-22-13-19(24(18)14-17)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;;/h1-10,17-20,22-23H,11-14H2,(H,25,26);2*1H/t17?,18-,19?;;/m0../s1.
What are the key properties of [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride?
[(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride has a molecular weight of 424.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-4-benzhydryl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl]carbamic acid;dihydrochloride is sourced from PubChem (CID 70018645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).