N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane

C71H116N6O4 — CID 166116088

About N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane

N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane (PubChem CID 166116088) has the molecular formula C71H116N6O4 and a molecular weight of 1117.75 g/mol. Its IUPAC name is N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane.

Molecular Properties

• Compound Name: N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane
• PubChem CID: 166116088
• Molecular Formula: C71H116N6O4
• Molecular Weight: 1117.75 g/mol
• Exact Mass: 1116.91
• IUPAC Name: N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane
• SMILES: CC/C=C(/C)N(CC)CC1CCN(C(C=O)C(C)C)C1.CCC(C)C(C)C1CC1.CCC(C)CCCCNC.CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CC(NC)C(C)=O)c3)ccc21
• InChI: InChI=1S/C36H45N3O3.C17H32N2O.C9H21N.C9H18/c1-9-39-33-16-15-28(27-13-10-12-26(18-27)19-32(37-8)24(4)40)20-30(33)31(21-36(6,7)22-42-25(5)41)35(39)29-14-11-17-38-34(29)23(2)3;1-6-8-15(5)18(7-2)11-16-9-10-19(12-16)17(13-20)14(3)4;1-4-9(2)7-5-6-8-10-3;1-4-7(2)8(3)9-5-6-9/h10-18,20,23,32,37H,9,19,21-22H2,1-8H3;8,13-14,16-17H,6-7,9-12H2,1-5H3;9-10H,4-8H2,1-3H3;7-9H,4-6H2,1-3H3/b;15-8-
• InChIKey: DPGNTDAQATUXID-HZALKKMSSA-N
• XLogP: 16.03
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.75
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane?

The IUPAC name of N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane (CID 166116088) is N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane.

What is the SMILES notation for N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane?

The canonical SMILES for N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane is CC/C=C(/C)N(CC)CC1CCN(C(C=O)C(C)C)C1.CCC(C)C(C)C1CC1.CCC(C)CCCCNC.CCn1c(-c2cccnc2C(C)C)c(CC(C)(C)COC(C)=O)c2cc(-c3cccc(CC(NC)C(C)=O)c3)ccc21.

What is the InChIKey of N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane?

The InChIKey is DPGNTDAQATUXID-HZALKKMSSA-N. The full InChI is InChI=1S/C36H45N3O3.C17H32N2O.C9H21N.C9H18/c1-9-39-33-16-15-28(27-13-10-12-26(18-27)19-32(37-8)24(4)40)20-30(33)31(21-36(6,7)22-42-25(5)41)35(39)29-14-11-17-38-34(29)23(2)3;1-6-8-15(5)18(7-2)11-16-9-10-19(12-16)17(13-20)14(3)4;1-4-9(2)7-5-6-8-10-3;1-4-7(2)8(3)9-5-6-9/h10-18,20,23,32,37H,9,19,21-22H2,1-8H3;8,13-14,16-17H,6-7,9-12H2,1-5H3;9-10H,4-8H2,1-3H3;7-9H,4-6H2,1-3H3/b;15-8-;;.

What are the key properties of N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane?

N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane has a molecular weight of 1117.75 g/mol, XLogP of 16.03, 29 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,5-dimethylheptan-1-amine;[3-[1-ethyl-5-[3-[2-(methylamino)-3-oxobutyl]phenyl]-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropyl] acetate;2-[3-[[ethyl-[(Z)-pent-2-en-2-yl]amino]methyl]pyrrolidin-1-yl]-3-methylbutanal;3-methylpentan-2-ylcyclopropane is sourced from PubChem (CID 166116088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).