N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C40H76N12O8 — CID 12997587

IUPACN-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)NCCN2CCOCC2)CCN(CC(=O)NCCN2CCOCC2)CCN(CC(=O)NCCN2CCOCC2)CC1)NCCN1CCOCC1
InChIInChI=1S/C40H76N12O8/c53-37(41-1-5-45-17-25-57-26-18-45)33-49-9-11-50(34-38(54)42-2-6-46-19-27-58-28-20-46)13-15-52(36-40(56)44-4-8-48-23-31-60-32-24-48)16-14-51(12-10-49)35-39(55)43-3-7-47-21-29-59-30-22-47/h1-36H2,(H,41,53)(H,42,54)(H,43,55)(H,44,56)
InChIKeyIMNSSGAWPKUZNO-UHFFFAOYSA-N
MW853.12 g/mol
LogP-5.00
Rot. Bonds20

About N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 12997587) has the molecular formula C40H76N12O8 and a molecular weight of 853.12 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
PubChem CID12997587
Molecular FormulaC40H76N12O8
Molecular Weight853.12 g/mol
Exact Mass852.59
IUPAC NameN-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESO=C(CN1CCN(CC(=O)NCCN2CCOCC2)CCN(CC(=O)NCCN2CCOCC2)CCN(CC(=O)NCCN2CCOCC2)CC1)NCCN1CCOCC1
InChIInChI=1S/C40H76N12O8/c53-37(41-1-5-45-17-25-57-26-18-45)33-49-9-11-50(34-38(54)42-2-6-46-19-27-58-28-20-46)13-15-52(36-40(56)44-4-8-48-23-31-60-32-24-48)16-14-51(12-10-49)35-39(55)43-3-7-47-21-29-59-30-22-47/h1-36H2,(H,41,53)(H,42,54)(H,43,55)(H,44,56)
InChIKeyIMNSSGAWPKUZNO-UHFFFAOYSA-N
XLogP-5.00
TPSA179.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.12
LogP ≤ 5-5.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide with MolForge

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Related Compounds

N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide
CID 2394975
1,4-Dimethylpiperazine;1,4-dimethylpiperazin-2-one;4-methylmorpholine;1-methylpiperazine;4-methylpiperazin-2-one;1-(4-methylpiperazin-1-yl)ethanone
CID 157087223
N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide;O-[2-[2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)ethylamino]ethyl]hydroxylamine;O-[2-[2-(4-methylpiperazin-1-yl)(1,2-13C2)ethylamino]ethyl]hydroxylamine;oxidane;hydrate
CID 161173818
N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide;N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide;N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 161367702
N-(2-aminooxyethyl)-2-(4-methyl-(115N)1,4-diazinan-1-yl)acetamide;bis(N-(2-aminooxyethyl)-2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetamide);N-(2-aminooxyethyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 161367703
Tert-butyl 4-(2-morpholin-4-ylethyl)-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-(2-morpholin-4-ylethyl)piperazin-2-one
CID 161590560
Tert-butyl 4-(2-morpholin-4-ylethyl)-3-oxopiperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-(2-morpholin-4-ylethyl)piperazin-2-one
CID 161948695
2-Morpholin-4-ium-4-yl-1-[4-(2-morpholin-4-ium-4-ylacetyl)piperazin-1-yl]ethanone
CID 6993978
Tricalcium bis(2-[bis[2-[carboxylatomethyl-(2-morpholin-4-yl-2-oxoethyl)amino]ethyl]amino]acetate)
CID 10351327
N-(2-methoxyethyl)-2-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetamide dichloride
CID 16247656

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 12997587) is N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is O=C(CN1CCN(CC(=O)NCCN2CCOCC2)CCN(CC(=O)NCCN2CCOCC2)CCN(CC(=O)NCCN2CCOCC2)CC1)NCCN1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The InChIKey is IMNSSGAWPKUZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N12O8/c53-37(41-1-5-45-17-25-57-26-18-45)33-49-9-11-50(34-38(54)42-2-6-46-19-27-58-28-20-46)13-15-52(36-40(56)44-4-8-48-23-31-60-32-24-48)16-14-51(12-10-49)35-39(55)43-3-7-47-21-29-59-30-22-47/h1-36H2,(H,41,53)(H,42,54)(H,43,55)(H,44,56).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 853.12 g/mol, XLogP of -5.00, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-[4,7,10-tris[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 12997587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).