propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate

C23H35N5O4 — CID 14951029

IUPACpropan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate
SMILESCC(C)OC(=O)C(CCN1C(=O)c2ccccc2C1=O)N1CCNCCNCCNCC1
InChIInChI=1S/C23H35N5O4/c1-17(2)32-23(31)20(27-15-12-25-10-8-24-9-11-26-13-16-27)7-14-28-21(29)18-5-3-4-6-19(18)22(28)30/h3-6,17,20,24-26H,7-16H2,1-2H3
InChIKeyKZEDDZCIGOXKHC-UHFFFAOYSA-N
MW445.56 g/mol
LogP0.08
Rot. Bonds6

About propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate

propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate (PubChem CID 14951029) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate
PubChem CID14951029
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Namepropan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate
SMILESCC(C)OC(=O)C(CCN1C(=O)c2ccccc2C1=O)N1CCNCCNCCNCC1
InChIInChI=1S/C23H35N5O4/c1-17(2)32-23(31)20(27-15-12-25-10-8-24-9-11-26-13-16-27)7-14-28-21(29)18-5-3-4-6-19(18)22(28)30/h3-6,17,20,24-26H,7-16H2,1-2H3
InChIKeyKZEDDZCIGOXKHC-UHFFFAOYSA-N
XLogP0.08
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(1,3-dioxoisoindol-2-yl)-2-(1,4,7-triazonan-1-yl)pentanoate
CID 58232891
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 133080817
ethyl 4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanoate
CID 10622087
benzyl 5-(1,3-dioxoisoindol-2-yl)-2-[4-(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 143202833
2-[(3R)-3-piperidin-4-ylbutyl]isoindole-1,3-dione
CID 70929216
ethyl 2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 10670476
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
2-(4-benzylpiperidin-1-yl)-4-(1,3-dioxoisoindol-2-yl)butanoic acid
CID 10549321
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 615760

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate?
The IUPAC name of propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate (CID 14951029) is propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate.
What is the SMILES notation for propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate?
The canonical SMILES for propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate is CC(C)OC(=O)C(CCN1C(=O)c2ccccc2C1=O)N1CCNCCNCCNCC1.
What is the InChIKey of propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate?
The InChIKey is KZEDDZCIGOXKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-17(2)32-23(31)20(27-15-12-25-10-8-24-9-11-26-13-16-27)7-14-28-21(29)18-5-3-4-6-19(18)22(28)30/h3-6,17,20,24-26H,7-16H2,1-2H3.
What are the key properties of propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate?
propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate has a molecular weight of 445.56 g/mol, XLogP of 0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1,3-dioxoisoindol-2-yl)-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoate is sourced from PubChem (CID 14951029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).