(3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole

C16H24N4P2 — CID 71773588

IUPAC(3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESc1ccc(P2NC[C@@H]3CCCN32)c(P2NC[C@@H]3CCCN32)c1
InChIInChI=1S/C16H24N4P2/c1-2-8-16(22-18-12-14-6-4-10-20(14)22)15(7-1)21-17-11-13-5-3-9-19(13)21/h1-2,7-8,13-14,17-18H,3-6,9-12H2/t13-,14-,21?,22?/m0/s1
InChIKeyXOKWQYDPURQVJL-KAJWEHKCSA-N
MW334.34 g/mol
LogP1.70
Rot. Bonds2

About (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole

(3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole (PubChem CID 71773588) has the molecular formula C16H24N4P2 and a molecular weight of 334.34 g/mol. Its IUPAC name is (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole.

Molecular Properties

Compound Name(3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole
PubChem CID71773588
Molecular FormulaC16H24N4P2
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Name(3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole
SMILESc1ccc(P2NC[C@@H]3CCCN32)c(P2NC[C@@H]3CCCN32)c1
InChIInChI=1S/C16H24N4P2/c1-2-8-16(22-18-12-14-6-4-10-20(14)22)15(7-1)21-17-11-13-5-3-9-19(13)21/h1-2,7-8,13-14,17-18H,3-6,9-12H2/t13-,14-,21?,22?/m0/s1
InChIKeyXOKWQYDPURQVJL-KAJWEHKCSA-N
XLogP1.70
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole?
The IUPAC name of (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole (CID 71773588) is (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole.
What is the SMILES notation for (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole?
The canonical SMILES for (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole is c1ccc(P2NC[C@@H]3CCCN32)c(P2NC[C@@H]3CCCN32)c1.
What is the InChIKey of (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole?
The InChIKey is XOKWQYDPURQVJL-KAJWEHKCSA-N. The full InChI is InChI=1S/C16H24N4P2/c1-2-8-16(22-18-12-14-6-4-10-20(14)22)15(7-1)21-17-11-13-5-3-9-19(13)21/h1-2,7-8,13-14,17-18H,3-6,9-12H2/t13-,14-,21?,22?/m0/s1.
What are the key properties of (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole?
(3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole has a molecular weight of 334.34 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-[2-[(3aS)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphol-1-yl]phenyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-c][1,3,2]diazaphosphole is sourced from PubChem (CID 71773588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).