1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C30H46N6O10 — CID 139064634

IUPAC1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC#CCN1CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O
InChIInChI=1S/C30H46N6O10/c1-7-9-31-19-27(39)35(13-17-45-5)23-30(42)34(12-16-44-4)22-26(38)32(10-8-2)20-28(40)36(14-18-46-6)24-29(41)33(11-15-43-3)21-25(31)37/h1-2H,9-24H2,3-6H3
InChIKeyRFHKEFXYMPMEFV-UHFFFAOYSA-N
MW650.73 g/mol
LogP-3.18
Rot. Bonds14

About 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 139064634) has the molecular formula C30H46N6O10 and a molecular weight of 650.73 g/mol. Its IUPAC name is 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID139064634
Molecular FormulaC30H46N6O10
Molecular Weight650.73 g/mol
Exact Mass650.33
IUPAC Name1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESC#CCN1CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O
InChIInChI=1S/C30H46N6O10/c1-7-9-31-19-27(39)35(13-17-45-5)23-30(42)34(12-16-44-4)22-26(38)32(10-8-2)20-28(40)36(14-18-46-6)24-29(41)33(11-15-43-3)21-25(31)37/h1-2H,9-24H2,3-6H3
InChIKeyRFHKEFXYMPMEFV-UHFFFAOYSA-N
XLogP-3.18
TPSA158.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.73
LogP ≤ 5-3.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Related Compounds

2-[10-[2-(dimethylamino)-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-N,N-dimethylacetamide
CID 14709711
1,4,7,10,13,16-Hexakis(2-methoxyethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71545629
cyclo[N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(prop-2-ynyl)Gly-N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(prop-2-ynyl)Gly]
CID 132838608
cyclo[N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(EtOMe)Gly].cyclo[N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(EtOMe)Gly].2H2O
CID 139064633
cyclo[N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(prop-2-ynyl)Gly-N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(prop-2-ynyl)Gly].2MeOH
CID 139203717
cyclo[N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly]
CID 168329164
N-[2-[[2-[[2-[[2-[ethyl(prop-2-ynyl)amino]-2-hydroxyethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-prop-2-ynylamino]-2-oxoethyl]-2-[formyl(prop-2-ynyl)amino]-N-prop-2-ynylacetamide
CID 163276243
2-[10-[2-(diethylamino)-2-oxoethyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-N,N-diethylacetamide
CID 101701308
Ac-N(prop-2-ynyl)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly-N(EtOMe)Gly-NH2
CID 102291201
2-(Diethylamino)-1-[10-[2-(diethylamino)acetyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]ethanone
CID 132595868
cyclo[N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(prop-2-ynyl)Gly-N(EtOMe)Gly-N(prop-2-ynyl)Gly-N(prop-2-ynyl)Gly].2H2O
CID 139203718

Frequently Asked Questions

What is the IUPAC name of 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 139064634) is 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is C#CCN1CC(=O)N(CCOC)CC(=O)N(CCOC)CC(=O)N(CC#C)CC(=O)N(CCOC)CC(=O)N(CCOC)CC1=O.
What is the InChIKey of 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is RFHKEFXYMPMEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N6O10/c1-7-9-31-19-27(39)35(13-17-45-5)23-30(42)34(12-16-44-4)22-26(38)32(10-8-2)20-28(40)36(14-18-46-6)24-29(41)33(11-15-43-3)21-25(31)37/h1-2H,9-24H2,3-6H3.
What are the key properties of 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 650.73 g/mol, XLogP of -3.18, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,10,13-tetrakis(2-methoxyethyl)-7,16-bis(prop-2-ynyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 139064634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).