[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride

C28H39Cl2N3O2 — CID 138683511

About [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride

[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride (PubChem CID 138683511) has the molecular formula C28H39Cl2N3O2 and a molecular weight of 520.55 g/mol. Its IUPAC name is [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride.

Molecular Properties

• Compound Name: [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride
• PubChem CID: 138683511
• Molecular Formula: C28H39Cl2N3O2
• Molecular Weight: 520.55 g/mol
• Exact Mass: 519.24
• IUPAC Name: [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride
• SMILES: Cl.Cl.O=C([C@H]1CCCN1)N1C[C@H]2C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CC2CC2)[C@@H]4Cc2ccc(O)cc21
• InChI: InChI=1S/C28H37N3O2.2ClH/c32-20-6-5-18-12-24-27-8-7-23-25(19(14-27)16-31(23)26(33)22-2-1-10-29-22)28(27,21(18)13-20)9-11-30(24)15-17-3-4-17;;/h5-6,13,17,19,22-25,29,32H,1-4,7-12,14-16H2;2*1H/t19-,22-,23-,24-,25-,27-,28+;;/m1../s1
• InChIKey: IHBNZJSHAPTGCK-QSKTWKPLSA-N
• XLogP: 3.89
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride?

The IUPAC name of [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride (CID 138683511) is [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride.

What is the SMILES notation for [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride?

The canonical SMILES for [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride is Cl.Cl.O=C([C@H]1CCCN1)N1C[C@H]2C[C@@]34CC[C@@H]1[C@@H]2[C@@]31CCN(CC2CC2)[C@@H]4Cc2ccc(O)cc21.

What is the InChIKey of [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride?

The InChIKey is IHBNZJSHAPTGCK-QSKTWKPLSA-N. The full InChI is InChI=1S/C28H37N3O2.2ClH/c32-20-6-5-18-12-24-27-8-7-23-25(19(14-27)16-31(23)26(33)22-2-1-10-29-22)28(27,21(18)13-20)9-11-30(24)15-17-3-4-17;;/h5-6,13,17,19,22-25,29,32H,1-4,7-12,14-16H2;2*1H/t19-,22-,23-,24-,25-,27-,28+;;/m1../s1.

What are the key properties of [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride?

[(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride has a molecular weight of 520.55 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,6R,9S,10R)-20-(cyclopropylmethyl)-15-hydroxy-5,20-diazahexacyclo[8.7.3.13,9.01,9.02,6.012,17]henicosa-12(17),13,15-trien-5-yl]-[(2R)-pyrrolidin-2-yl]methanone;dihydrochloride is sourced from PubChem (CID 138683511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).