2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride

C27H36Cl2N2O — CID 57413480

About 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride

2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride (PubChem CID 57413480) has the molecular formula C27H36Cl2N2O and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride.

Molecular Properties

• Compound Name: 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride
• PubChem CID: 57413480
• Molecular Formula: C27H36Cl2N2O
• Molecular Weight: 475.50 g/mol
• Exact Mass: 474.22
• IUPAC Name: 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride
• SMILES: Cl.Cl.Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
• InChI: InChI=1S/C27H34N2O.2ClH/c30-26-7-2-1-5-21(26)17-28-22-11-10-20-15-25-23-6-3-4-12-27(23,24(20)16-22)13-14-29(25)18-19-8-9-19;;/h1-2,5,7,10-11,16,19,23,25,28,30H,3-4,6,8-9,12-15,17-18H2;2*1H/t23-,25+,27+;;/m0../s1
• InChIKey: KKTWUTMCKVGNGH-GZXNQZDMSA-N
• XLogP: 6.32
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride?

The IUPAC name of 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride (CID 57413480) is 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride.

What is the SMILES notation for 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride?

The canonical SMILES for 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride is Cl.Cl.Oc1ccccc1CNc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3.

What is the InChIKey of 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride?

The InChIKey is KKTWUTMCKVGNGH-GZXNQZDMSA-N. The full InChI is InChI=1S/C27H34N2O.2ClH/c30-26-7-2-1-5-21(26)17-28-22-11-10-20-15-25-23-6-3-4-12-27(23,24(20)16-22)13-14-29(25)18-19-8-9-19;;/h1-2,5,7,10-11,16,19,23,25,28,30H,3-4,6,8-9,12-15,17-18H2;2*1H/t23-,25+,27+;;/m0../s1.

What are the key properties of 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride?

2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride has a molecular weight of 475.50 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(1R,9R,10R)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]amino]methyl]phenol;dihydrochloride is sourced from PubChem (CID 57413480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).