[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate

C37H47N3O6 — CID 11006704

IUPAC[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate
SMILESCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1
InChIInChI=1S/C37H47N3O6/c1-39(19-11-23-44-30-16-17-33-35(27-30)46-34-15-7-6-14-32(34)36(33)41)28-29-12-10-13-31(26-29)45-37(42)38-18-8-4-2-3-5-9-20-40-21-24-43-25-22-40/h6-7,10,12-17,26-27H,2-5,8-9,11,18-25,28H2,1H3,(H,38,42)
InChIKeyYITSBGUNCGEFBD-UHFFFAOYSA-N
MW629.80 g/mol
LogP6.61
Rot. Bonds17

About [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate

[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate (PubChem CID 11006704) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate.

Molecular Properties

Compound Name[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate
PubChem CID11006704
Molecular FormulaC37H47N3O6
Molecular Weight629.80 g/mol
Exact Mass629.35
IUPAC Name[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate
SMILESCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1
InChIInChI=1S/C37H47N3O6/c1-39(19-11-23-44-30-16-17-33-35(27-30)46-34-15-7-6-14-32(34)36(33)41)28-29-12-10-13-31(26-29)45-37(42)38-18-8-4-2-3-5-9-20-40-21-24-43-25-22-40/h6-7,10,12-17,26-27H,2-5,8-9,11,18-25,28H2,1H3,(H,38,42)
InChIKeyYITSBGUNCGEFBD-UHFFFAOYSA-N
XLogP6.61
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.80
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate with MolForge

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Related Compounds

[3-[[methyl-[3-(4-oxo-2-phenylchromen-7-yl)oxypropyl]amino]methyl]phenyl] N-methylcarbamate;hydrochloride
CID 23645340
[3-[[7-[(3-hydroxy-1-benzofuran-6-yl)oxy]heptyl-methylamino]methyl]phenyl] N-methylcarbamate
CID 91895712
3-(3-piperazin-1-ylpropoxy)xanthen-9-one
CID 52915988
3-(3-morpholin-4-ylpropylamino)xanthen-9-one
CID 24792642
3-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 60590384
1-benzyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 47079982
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 53231345
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111603441
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111603440
5-methyl-N-[2-[[3-(2-morpholin-4-ylethoxy)phenyl]methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 48626846
2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
3-[4-(diethylamino)butoxy]xanthen-9-one
CID 25199046

Frequently Asked Questions

What is the IUPAC name of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate?
The IUPAC name of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate (CID 11006704) is [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate.
What is the SMILES notation for [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate?
The canonical SMILES for [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate is CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1.
What is the InChIKey of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate?
The InChIKey is YITSBGUNCGEFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O6/c1-39(19-11-23-44-30-16-17-33-35(27-30)46-34-15-7-6-14-32(34)36(33)41)28-29-12-10-13-31(26-29)45-37(42)38-18-8-4-2-3-5-9-20-40-21-24-43-25-22-40/h6-7,10,12-17,26-27H,2-5,8-9,11,18-25,28H2,1H3,(H,38,42).
What are the key properties of [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate?
[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate has a molecular weight of 629.80 g/mol, XLogP of 6.61, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate is sourced from PubChem (CID 11006704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).