10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride

C18H25ClN4O2S2 — CID 119486986

About 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride

10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride (PubChem CID 119486986) has the molecular formula C18H25ClN4O2S2 and a molecular weight of 429.01 g/mol. Its IUPAC name is 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride.

Molecular Properties

• Compound Name: 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride
• PubChem CID: 119486986
• Molecular Formula: C18H25ClN4O2S2
• Molecular Weight: 429.01 g/mol
• Exact Mass: 428.11
• IUPAC Name: 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride
• SMILES: Cl.NCC1CCN(C(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1
• InChI: InChI=1S/C18H24N4O2S2.ClH/c19-8-11-4-6-22(9-11)15(23)5-7-25-10-14-20-17(24)16-12-2-1-3-13(12)26-18(16)21-14;/h11H,1-10,19H2,(H,20,21,24);1H
• InChIKey: LXFVNQBIRNTLDV-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 92.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.01
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride?

The IUPAC name of 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride (CID 119486986) is 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride.

What is the SMILES notation for 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride?

The canonical SMILES for 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride is Cl.NCC1CCN(C(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1.

What is the InChIKey of 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride?

The InChIKey is LXFVNQBIRNTLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2.ClH/c19-8-11-4-6-22(9-11)15(23)5-7-25-10-14-20-17(24)16-12-2-1-3-13(12)26-18(16)21-14;/h11H,1-10,19H2,(H,20,21,24);1H.

What are the key properties of 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride?

10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride has a molecular weight of 429.01 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;hydrochloride is sourced from PubChem (CID 119486986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).