4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one

C101H109N11O7S — CID 160998866

IUPAC4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one
SMILESCCCCCCCC/C=C\CCC(=O)CCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1.O=C(CCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1)CC1SCC2NC(=O)NC21.O=C(CCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C39H33N3O2.C34H45N3O2.C28H31N5O3S/c43-35(24-32-16-15-31-14-13-29-8-6-9-30-17-18-37(32)39(31)38(29)30)19-22-44-36-12-5-7-28(23-36)25-42(26-33-10-1-3-20-40-33)27-34-11-2-4-21-41-34;1-2-3-4-5-6-7-8-9-10-11-20-33(38)22-25-39-34-21-16-17-30(26-34)27-37(28-31-18-12-14-23-35-31)29-32-19-13-15-24-36-32;34-23(15-26-27-25(19-37-26)31-28(35)32-27)10-13-36-24-9-5-6-20(14-24)16-33(17-21-7-1-3-11-29-21)18-22-8-2-4-12-30-22/h1-18,20-21,23H,19,22,24-27H2;9-10,12-19,21,23-24,26H,2-8,11,20,22,25,27-29H2,1H3;1-9,11-12,14,25-27H,10,13,15-19H2,(H2,31,32,35)/b;10-9-;
InChIKeyTVPGWNRLZBMCNL-MEILSSRFSA-N
MW1621.12 g/mol
LogP19.83
Rot. Bonds44

About 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one

4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one (PubChem CID 160998866) has the molecular formula C101H109N11O7S and a molecular weight of 1621.12 g/mol. Its IUPAC name is 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one.

Molecular Properties

Compound Name4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one
PubChem CID160998866
Molecular FormulaC101H109N11O7S
Molecular Weight1621.12 g/mol
Exact Mass1619.82
IUPAC Name4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one
SMILESCCCCCCCC/C=C\CCC(=O)CCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1.O=C(CCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1)CC1SCC2NC(=O)NC21.O=C(CCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C39H33N3O2.C34H45N3O2.C28H31N5O3S/c43-35(24-32-16-15-31-14-13-29-8-6-9-30-17-18-37(32)39(31)38(29)30)19-22-44-36-12-5-7-28(23-36)25-42(26-33-10-1-3-20-40-33)27-34-11-2-4-21-41-34;1-2-3-4-5-6-7-8-9-10-11-20-33(38)22-25-39-34-21-16-17-30(26-34)27-37(28-31-18-12-14-23-35-31)29-32-19-13-15-24-36-32;34-23(15-26-27-25(19-37-26)31-28(35)32-27)10-13-36-24-9-5-6-20(14-24)16-33(17-21-7-1-3-11-29-21)18-22-8-2-4-12-30-22/h1-18,20-21,23H,19,22,24-27H2;9-10,12-19,21,23-24,26H,2-8,11,20,22,25,27-29H2,1H3;1-9,11-12,14,25-27H,10,13,15-19H2,(H2,31,32,35)/b;10-9-;
InChIKeyTVPGWNRLZBMCNL-MEILSSRFSA-N
XLogP19.83
TPSA207.09 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.12
LogP ≤ 519.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one?
The IUPAC name of 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one (CID 160998866) is 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one.
What is the SMILES notation for 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one?
The canonical SMILES for 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one is CCCCCCCC/C=C\CCC(=O)CCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1.O=C(CCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1)CC1SCC2NC(=O)NC21.O=C(CCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one?
The InChIKey is TVPGWNRLZBMCNL-MEILSSRFSA-N. The full InChI is InChI=1S/C39H33N3O2.C34H45N3O2.C28H31N5O3S/c43-35(24-32-16-15-31-14-13-29-8-6-9-30-17-18-37(32)39(31)38(29)30)19-22-44-36-12-5-7-28(23-36)25-42(26-33-10-1-3-20-40-33)27-34-11-2-4-21-41-34;1-2-3-4-5-6-7-8-9-10-11-20-33(38)22-25-39-34-21-16-17-30(26-34)27-37(28-31-18-12-14-23-35-31)29-32-19-13-15-24-36-32;34-23(15-26-27-25(19-37-26)31-28(35)32-27)10-13-36-24-9-5-6-20(14-24)16-33(17-21-7-1-3-11-29-21)18-22-8-2-4-12-30-22/h1-18,20-21,23H,19,22,24-27H2;9-10,12-19,21,23-24,26H,2-8,11,20,22,25,27-29H2,1H3;1-9,11-12,14,25-27H,10,13,15-19H2,(H2,31,32,35)/b;10-9-;.
What are the key properties of 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one?
4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one has a molecular weight of 1621.12 g/mol, XLogP of 19.83, 44 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one is sourced from PubChem (CID 160998866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).