1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen

C63H102N8O9 — CID 162762962

About 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen

1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen (PubChem CID 162762962) has the molecular formula C63H102N8O9 and a molecular weight of 1115.56 g/mol. Its IUPAC name is 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen
• PubChem CID: 162762962
• Molecular Formula: C63H102N8O9
• Molecular Weight: 1115.56 g/mol
• Exact Mass: 1114.78
• IUPAC Name: 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen
• SMILES: C.C=CC(=O)N1CCC(C)(C)C1.CC(C)[C@@H](C(N)=O)N(C)O.CCn1c(-c2ccccc2CCOC)c(CC(C)(C)COO)c2cc(-c3cc(CCCC(=O)N4CCC[C@@H](C)N4)cc(OC(=O)CCN4CCN(C)CC4)c3)ccc21.[H][H].[H][H]
• InChI: InChI=1S/C47H65N5O6.C9H15NO.C6H14N2O2.CH4.2H2/c1-7-51-43-18-17-37(31-41(43)42(32-47(3,4)33-57-55)46(51)40-15-9-8-14-36(40)20-27-56-6)38-28-35(13-10-16-44(53)52-21-11-12-34(2)48-52)29-39(30-38)58-45(54)19-22-50-25-23-49(5)24-26-50;1-4-8(11)10-6-5-9(2,3)7-10;1-4(2)5(6(7)9)8(3)10;;;/h8-9,14-15,17-18,28-31,34,48,55H,7,10-13,16,19-27,32-33H2,1-6H3;4H,1,5-7H2,2-3H3;4-5,10H,1-3H3,(H2,7,9);1H4;2*1H/t34-;;5-;;;/m1.0.../s1
• InChIKey: ZISSJVJPTYUBRE-TVQUUTTKSA-N
• XLogP: 10.00
• TPSA: 195.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.56
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen?

The IUPAC name of 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen (CID 162762962) is 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen.

What is the SMILES notation for 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen?

The canonical SMILES for 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen is C.C=CC(=O)N1CCC(C)(C)C1.CC(C)[C@@H](C(N)=O)N(C)O.CCn1c(-c2ccccc2CCOC)c(CC(C)(C)COO)c2cc(-c3cc(CCCC(=O)N4CCC[C@@H](C)N4)cc(OC(=O)CCN4CCN(C)CC4)c3)ccc21.[H][H].[H][H].

What is the InChIKey of 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen?

The InChIKey is ZISSJVJPTYUBRE-TVQUUTTKSA-N. The full InChI is InChI=1S/C47H65N5O6.C9H15NO.C6H14N2O2.CH4.2H2/c1-7-51-43-18-17-37(31-41(43)42(32-47(3,4)33-57-55)46(51)40-15-9-8-14-36(40)20-27-56-6)38-28-35(13-10-16-44(53)52-21-11-12-34(2)48-52)29-39(30-38)58-45(54)19-22-50-25-23-49(5)24-26-50;1-4-8(11)10-6-5-9(2,3)7-10;1-4(2)5(6(7)9)8(3)10;;;/h8-9,14-15,17-18,28-31,34,48,55H,7,10-13,16,19-27,32-33H2,1-6H3;4H,1,5-7H2,2-3H3;4-5,10H,1-3H3,(H2,7,9);1H4;2*1H/t34-;;5-;;;/m1.0.../s1.

What are the key properties of 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen?

1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen has a molecular weight of 1115.56 g/mol, XLogP of 10.00, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylpyrrolidin-1-yl)prop-2-en-1-one;[3-[1-ethyl-3-(3-hydroperoxy-2,2-dimethylpropyl)-2-[2-(2-methoxyethyl)phenyl]indol-5-yl]-5-[4-[(3R)-3-methyldiazinan-1-yl]-4-oxobutyl]phenyl] 3-(4-methylpiperazin-1-yl)propanoate;(2S)-2-[hydroxy(methyl)amino]-3-methylbutanamide;methane;molecular hydrogen is sourced from PubChem (CID 162762962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).