[[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate

C41H43N3O10 — CID 170312631

IUPAC[[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)C(=O)OCOc2cccc(OC(OC=O)N(Cc3cccc(OC)c3)Cc3cccc(OC)c3)n2)c1
InChIInChI=1S/C41H43N3O10/c1-47-34-14-5-10-30(20-34)24-43(25-31-11-6-15-35(21-31)48-2)40(46)53-29-52-38-18-9-19-39(42-38)54-41(51-28-45)44(26-32-12-7-16-36(22-32)49-3)27-33-13-8-17-37(23-33)50-4/h5-23,28,41H,24-27,29H2,1-4H3
InChIKeyNTTLGECGKBCOCK-UHFFFAOYSA-N
MW737.81 g/mol
LogP6.83
Rot. Bonds20

About [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate

[[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate (PubChem CID 170312631) has the molecular formula C41H43N3O10 and a molecular weight of 737.81 g/mol. Its IUPAC name is [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate.

Molecular Properties

Compound Name[[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate
PubChem CID170312631
Molecular FormulaC41H43N3O10
Molecular Weight737.81 g/mol
Exact Mass737.29
IUPAC Name[[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)C(=O)OCOc2cccc(OC(OC=O)N(Cc3cccc(OC)c3)Cc3cccc(OC)c3)n2)c1
InChIInChI=1S/C41H43N3O10/c1-47-34-14-5-10-30(20-34)24-43(25-31-11-6-15-35(21-31)48-2)40(46)53-29-52-38-18-9-19-39(42-38)54-41(51-28-45)44(26-32-12-7-16-36(22-32)49-3)27-33-13-8-17-37(23-33)50-4/h5-23,28,41H,24-27,29H2,1-4H3
InChIKeyNTTLGECGKBCOCK-UHFFFAOYSA-N
XLogP6.83
TPSA127.35 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.81
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate
CID 170312628
(2S)-2-amino-N-ethyl-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 66568463
bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate
CID 164739457
2-pyridin-2-yloxyethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 170312615
2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 164739775
1,1-dibenzyl-3-[(3-methoxyphenyl)methyl]urea
CID 108898350
2-[2-[3-[(2,2-dimethylhydrazinyl)methyl]phenoxy]ethoxy]ethyl N,N-bis[(3-methoxyphenyl)methyl]carbamate
CID 175706492
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804
2-amino-N-[(3-methoxyphenyl)methyl]-N-methylbutanamide
CID 54869166

Frequently Asked Questions

What is the IUPAC name of [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate?
The IUPAC name of [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate (CID 170312631) is [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate.
What is the SMILES notation for [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate?
The canonical SMILES for [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate is COc1cccc(CN(Cc2cccc(OC)c2)C(=O)OCOc2cccc(OC(OC=O)N(Cc3cccc(OC)c3)Cc3cccc(OC)c3)n2)c1.
What is the InChIKey of [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate?
The InChIKey is NTTLGECGKBCOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O10/c1-47-34-14-5-10-30(20-34)24-43(25-31-11-6-15-35(21-31)48-2)40(46)53-29-52-38-18-9-19-39(42-38)54-41(51-28-45)44(26-32-12-7-16-36(22-32)49-3)27-33-13-8-17-37(23-33)50-4/h5-23,28,41H,24-27,29H2,1-4H3.
What are the key properties of [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate?
[[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate has a molecular weight of 737.81 g/mol, XLogP of 6.83, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate is sourced from PubChem (CID 170312631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).