[1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate

C43H49N5O8 — CID 164739653

IUPAC[1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate
SMILESCOc1ccc(CC(OC(=O)NCc2ccc(N(C)C)cc2)Oc2cncc(OC(Cc3ccc(OC)cc3)OC(=O)NCc3ccc(N(C)C)cc3)c2)cc1
InChIInChI=1S/C43H49N5O8/c1-47(2)34-15-7-32(8-16-34)26-45-42(49)55-40(23-30-11-19-36(51-5)20-12-30)53-38-25-39(29-44-28-38)54-41(24-31-13-21-37(52-6)22-14-31)56-43(50)46-27-33-9-17-35(18-10-33)48(3)4/h7-22,25,28-29,40-41H,23-24,26-27H2,1-6H3,(H,45,49)(H,46,50)
InChIKeyGAFOAWYPLSEKBK-UHFFFAOYSA-N
MW763.89 g/mol
LogP6.98
Rot. Bonds18

About [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate

[1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate (PubChem CID 164739653) has the molecular formula C43H49N5O8 and a molecular weight of 763.89 g/mol. Its IUPAC name is [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate
PubChem CID164739653
Molecular FormulaC43H49N5O8
Molecular Weight763.89 g/mol
Exact Mass763.36
IUPAC Name[1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate
SMILESCOc1ccc(CC(OC(=O)NCc2ccc(N(C)C)cc2)Oc2cncc(OC(Cc3ccc(OC)cc3)OC(=O)NCc3ccc(N(C)C)cc3)c2)cc1
InChIInChI=1S/C43H49N5O8/c1-47(2)34-15-7-32(8-16-34)26-45-42(49)55-40(23-30-11-19-36(51-5)20-12-30)53-38-25-39(29-44-28-38)54-41(24-31-13-21-37(52-6)22-14-31)56-43(50)46-27-33-9-17-35(18-10-33)48(3)4/h7-22,25,28-29,40-41H,23-24,26-27H2,1-6H3,(H,45,49)(H,46,50)
InChIKeyGAFOAWYPLSEKBK-UHFFFAOYSA-N
XLogP6.98
TPSA132.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.89
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(dimethylamino)-5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]phenoxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate
CID 164739556
[1-(4-methoxyphenyl)-3-pyridin-3-yloxypropan-2-yl] N-[[4-(dimethylamino)phenyl]methyl]carbamate
CID 170568659
[1-[[6-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxymethoxy]-2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]oxy]-2-(4-methoxyphenyl)ethoxy]methyl N-[[4-(dimethylamino)phenyl]methyl]carbamate
CID 164739724
5-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109234453
3-N,5-N-bis[[4-(dimethylamino)phenyl]methyl]-3-N,5-N-bis[(4-methoxyphenyl)methyl]pyridine-3,5-dicarboxamide
CID 164739686
N-[[4-(dimethylamino)phenyl]methyl]-6-methoxyquinoline-2-carboxamide
CID 33318425
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53278903
2-[4-(dimethylamino)anilino]-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-4-carboxamide
CID 109329366
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519513
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-5-methoxybenzamide
CID 27887990
2-amino-N-[[4-(dimethylamino)phenyl]methyl]-4-methoxybenzamide
CID 82546293
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 17462321

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate?
The IUPAC name of [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate (CID 164739653) is [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate.
What is the SMILES notation for [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate?
The canonical SMILES for [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate is COc1ccc(CC(OC(=O)NCc2ccc(N(C)C)cc2)Oc2cncc(OC(Cc3ccc(OC)cc3)OC(=O)NCc3ccc(N(C)C)cc3)c2)cc1.
What is the InChIKey of [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate?
The InChIKey is GAFOAWYPLSEKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N5O8/c1-47(2)34-15-7-32(8-16-34)26-45-42(49)55-40(23-30-11-19-36(51-5)20-12-30)53-38-25-39(29-44-28-38)54-41(24-31-13-21-37(52-6)22-14-31)56-43(50)46-27-33-9-17-35(18-10-33)48(3)4/h7-22,25,28-29,40-41H,23-24,26-27H2,1-6H3,(H,45,49)(H,46,50).
What are the key properties of [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate?
[1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate has a molecular weight of 763.89 g/mol, XLogP of 6.98, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[1-[[4-(dimethylamino)phenyl]methylcarbamoyloxy]-2-(4-methoxyphenyl)ethoxy]-3-pyridinyl]oxy]-2-(4-methoxyphenyl)ethyl] N-[[4-(dimethylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 164739653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).