[5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride

C28H30Cl2N2O — CID 154917459

About [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride

[5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride (PubChem CID 154917459) has the molecular formula C28H30Cl2N2O and a molecular weight of 481.47 g/mol. Its IUPAC name is [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride.

Molecular Properties

• Compound Name: [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride
• PubChem CID: 154917459
• Molecular Formula: C28H30Cl2N2O
• Molecular Weight: 481.47 g/mol
• Exact Mass: 480.17
• IUPAC Name: [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride
• SMILES: Cl.Cl.OCC12CNCC1CN(Cc1ccc3c(c1)C1c4ccccc4C3c3ccccc31)C2
• InChI: InChI=1S/C28H28N2O.2ClH/c31-17-28-15-29-12-19(28)14-30(16-28)13-18-9-10-24-25(11-18)27-22-7-3-1-5-20(22)26(24)21-6-2-4-8-23(21)27;;/h1-11,19,26-27,29,31H,12-17H2;2*1H
• InChIKey: VMTHOCBTOFVFNU-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride?

The IUPAC name of [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride (CID 154917459) is [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride.

What is the SMILES notation for [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride?

The canonical SMILES for [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride is Cl.Cl.OCC12CNCC1CN(Cc1ccc3c(c1)C1c4ccccc4C3c3ccccc31)C2.

What is the InChIKey of [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride?

The InChIKey is VMTHOCBTOFVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O.2ClH/c31-17-28-15-29-12-19(28)14-30(16-28)13-18-9-10-24-25(11-18)27-22-7-3-1-5-20(22)26(24)21-6-2-4-8-23(21)27;;/h1-11,19,26-27,29,31H,12-17H2;2*1H.

What are the key properties of [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride?

[5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride has a molecular weight of 481.47 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride is sourced from PubChem (CID 154917459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).