2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine

C67H104N10O8 — CID 178173347

About 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine

2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine (PubChem CID 178173347) has the molecular formula C67H104N10O8 and a molecular weight of 1177.63 g/mol. Its IUPAC name is 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine.

Molecular Properties

• Compound Name: 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine
• PubChem CID: 178173347
• Molecular Formula: C67H104N10O8
• Molecular Weight: 1177.63 g/mol
• Exact Mass: 1176.80
• IUPAC Name: 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine
• SMILES: CCN(C)C[C@@H]1CCN(C(C(=O)N[C@@H](C)C=O)C2CCCC2)C1.CCOCCN(C)CC#Cc1cnc([C@H](C)OC)c(-c2c(CC(C)(C)COO[C@H]3NN(C)C4CC3C4)c3cc(N4CCOCC4)cc4c3n2CCC4)c1.CN1C(C2CC2)[C@@H]1C=O
• InChI: InChI=1S/C42H60N6O5.C18H33N3O2.C7H11NO/c1-8-50-18-15-45(5)13-9-11-30-21-36(38(43-27-30)29(2)49-7)40-37(26-42(3,4)28-52-53-41-32-23-33(24-32)46(6)44-41)35-25-34(47-16-19-51-20-17-47)22-31-12-10-14-48(40)39(31)35;1-4-20(3)11-15-9-10-21(12-15)17(16-7-5-6-8-16)18(23)19-14(2)13-22;1-8-6(4-9)7(8)5-2-3-5/h21-22,25,27,29,32-33,41,44H,8,10,12-20,23-24,26,28H2,1-7H3;13-17H,4-12H2,1-3H3,(H,19,23);4-7H,2-3H2,1H3/t29-,32?,33?,41+;14-,15-,17?;6-,7?,8?/m000/s1
• InChIKey: NXVJDRZXMIXZDS-HUOWJDSGSA-N
• XLogP: 7.39
• TPSA: 158.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.63
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine?

The IUPAC name of 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine (CID 178173347) is 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine.

What is the SMILES notation for 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine?

The canonical SMILES for 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine is CCN(C)C[C@@H]1CCN(C(C(=O)N[C@@H](C)C=O)C2CCCC2)C1.CCOCCN(C)CC#Cc1cnc([C@H](C)OC)c(-c2c(CC(C)(C)COO[C@H]3NN(C)C4CC3C4)c3cc(N4CCOCC4)cc4c3n2CCC4)c1.CN1C(C2CC2)[C@@H]1C=O.

What is the InChIKey of 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine?

The InChIKey is NXVJDRZXMIXZDS-HUOWJDSGSA-N. The full InChI is InChI=1S/C42H60N6O5.C18H33N3O2.C7H11NO/c1-8-50-18-15-45(5)13-9-11-30-21-36(38(43-27-30)29(2)49-7)40-37(26-42(3,4)28-52-53-41-32-23-33(24-32)46(6)44-41)35-25-34(47-16-19-51-20-17-47)22-31-12-10-14-48(40)39(31)35;1-4-20(3)11-15-9-10-21(12-15)17(16-7-5-6-8-16)18(23)19-14(2)13-22;1-8-6(4-9)7(8)5-2-3-5/h21-22,25,27,29,32-33,41,44H,8,10,12-20,23-24,26,28H2,1-7H3;13-17H,4-12H2,1-3H3,(H,19,23);4-7H,2-3H2,1H3/t29-,32?,33?,41+;14-,15-,17?;6-,7?,8?/m000/s1.

What are the key properties of 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine?

2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine has a molecular weight of 1177.63 g/mol, XLogP of 7.39, 25 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-2-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-N-[(2S)-1-oxopropan-2-yl]acetamide;(2R)-3-cyclopropyl-1-methylaziridine-2-carbaldehyde;3-[5-[3-[2,2-dimethyl-3-[[(4R)-2-methyl-2,3-diazabicyclo[3.1.1]heptan-4-yl]peroxy]propyl]-6-morpholin-4-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]-N-(2-ethoxyethyl)-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 178173347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).