[2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate

C27H33N3O6 — CID 141239079

IUPAC[2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate
SMILESCOc1ccc2c(C3COC(CCCNC(=O)OCC(O)NCc4ccncc4)OC3)cccc2c1
InChIInChI=1S/C27H33N3O6/c1-33-22-7-8-24-20(14-22)4-2-5-23(24)21-16-34-26(35-17-21)6-3-11-29-27(32)36-18-25(31)30-15-19-9-12-28-13-10-19/h2,4-5,7-10,12-14,21,25-26,30-31H,3,6,11,15-18H2,1H3,(H,29,32)
InChIKeyRCFGZGSABSORFO-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.31
Rot. Bonds11

About [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate

[2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate (PubChem CID 141239079) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate.

Molecular Properties

Compound Name[2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate
PubChem CID141239079
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name[2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate
SMILESCOc1ccc2c(C3COC(CCCNC(=O)OCC(O)NCc4ccncc4)OC3)cccc2c1
InChIInChI=1S/C27H33N3O6/c1-33-22-7-8-24-20(14-22)4-2-5-23(24)21-16-34-26(35-17-21)6-3-11-29-27(32)36-18-25(31)30-15-19-9-12-28-13-10-19/h2,4-5,7-10,12-14,21,25-26,30-31H,3,6,11,15-18H2,1H3,(H,29,32)
InChIKeyRCFGZGSABSORFO-UHFFFAOYSA-N
XLogP3.31
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylamino)-2-hydroxyethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate
CID 141239089
2-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]-2-(propylamino)acetamide
CID 67612053
6-methoxy-2-methyl-1-oxo-N-(pyridin-4-ylmethyl)isoquinoline-3-carboxamide
CID 172892804
3-N-(2,4-dimethoxyphenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055230
2-N-[(4-methoxyphenyl)methyl]-6-N-(pyridin-4-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098007
1-N-(2,4-dimethoxyphenyl)-2-N-(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137267
2-(3-methoxyphenyl)-2-oxo-N-(pyridin-4-ylmethyl)acetamide
CID 94280101
3-(4-methoxyphenoxy)-N-(pyridin-4-ylmethyl)propanamide
CID 110678375
N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 2272217
trans-(1R,2R)-2-naphthalen-1-yl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 97084371
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrobromide
CID 156593877
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate?
The IUPAC name of [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate (CID 141239079) is [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate.
What is the SMILES notation for [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate?
The canonical SMILES for [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate is COc1ccc2c(C3COC(CCCNC(=O)OCC(O)NCc4ccncc4)OC3)cccc2c1.
What is the InChIKey of [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate?
The InChIKey is RCFGZGSABSORFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-33-22-7-8-24-20(14-22)4-2-5-23(24)21-16-34-26(35-17-21)6-3-11-29-27(32)36-18-25(31)30-15-19-9-12-28-13-10-19/h2,4-5,7-10,12-14,21,25-26,30-31H,3,6,11,15-18H2,1H3,(H,29,32).
What are the key properties of [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate?
[2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 3.31, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(pyridin-4-ylmethylamino)ethyl] N-[3-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]propyl]carbamate is sourced from PubChem (CID 141239079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).