3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane

C36H45N5O2S2 — CID 143999093

About 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane

3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane (PubChem CID 143999093) has the molecular formula C36H45N5O2S2 and a molecular weight of 643.92 g/mol. Its IUPAC name is 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane.

Molecular Properties

• Compound Name: 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane
• PubChem CID: 143999093
• Molecular Formula: C36H45N5O2S2
• Molecular Weight: 643.92 g/mol
• Exact Mass: 643.30
• IUPAC Name: 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane
• SMILES: C=C(SCCC(N)(c1ccccc1)c1ccccc1)N1CCN(SCOc2ccc3c(c2)N=CC2CCCN2C3=O)CC1.CC
• InChI: InChI=1S/C34H39N5O2S2.C2H6/c1-26(42-22-16-34(35,27-9-4-2-5-10-27)28-11-6-3-7-12-28)37-18-20-38(21-19-37)43-25-41-30-14-15-31-32(23-30)36-24-29-13-8-17-39(29)33(31)40;1-2/h2-7,9-12,14-15,23-24,29H,1,8,13,16-22,25,35H2;1-2H3
• InChIKey: MPMBJWPUWFPWLT-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 74.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.92
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane?

The IUPAC name of 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane (CID 143999093) is 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane.

What is the SMILES notation for 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane?

The canonical SMILES for 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane is C=C(SCCC(N)(c1ccccc1)c1ccccc1)N1CCN(SCOc2ccc3c(c2)N=CC2CCCN2C3=O)CC1.CC.

What is the InChIKey of 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane?

The InChIKey is MPMBJWPUWFPWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2S2.C2H6/c1-26(42-22-16-34(35,27-9-4-2-5-10-27)28-11-6-3-7-12-28)37-18-20-38(21-19-37)43-25-41-30-14-15-31-32(23-30)36-24-29-13-8-17-39(29)33(31)40;1-2/h2-7,9-12,14-15,23-24,29H,1,8,13,16-22,25,35H2;1-2H3.

What are the key properties of 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane?

3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane has a molecular weight of 643.92 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-(3-amino-3,3-diphenylpropyl)sulfanylethenyl]piperazin-1-yl]sulfanylmethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethane is sourced from PubChem (CID 143999093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).