benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

About benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 122576897) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

Compound Name	benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
PubChem CID	122576897
Molecular Formula	C31H33N3O4
Molecular Weight	511.62 g/mol
Exact Mass	511.25
IUPAC Name	benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILES	O=C(OCc1ccccc1)N1CC[C@H]2CC1c1ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12
InChI	InChI=1S/C31H33N3O4/c35-31(36-20-22-4-2-1-3-5-22)34-11-10-24-17-28(34)26-8-7-25(18-27(24)26)33-14-12-32(13-15-33)19-23-6-9-29-30(16-23)38-21-37-29/h1-9,16,18,24,28H,10-15,17,19-21H2/t24-,28?/m0/s1
InChIKey	VQONYPVXYSBXPA-ZZDYIDRTSA-N
XLogP	5.31
TPSA	54.48 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The IUPAC name of benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 122576897) is benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

What is the SMILES notation for benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The canonical SMILES for benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2CC1c1ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12.

What is the InChIKey of benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

The InChIKey is VQONYPVXYSBXPA-ZZDYIDRTSA-N. The full InChI is InChI=1S/C31H33N3O4/c35-31(36-20-22-4-2-1-3-5-22)34-11-10-24-17-28(34)26-8-7-25(18-27(24)26)33-14-12-32(13-15-33)19-23-6-9-29-30(16-23)38-21-37-29/h1-9,16,18,24,28H,10-15,17,19-21H2/t24-,28?/m0/s1.

What are the key properties of benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?

benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 122576897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).