1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one

C22H37N5O5 — CID 58903921

IUPAC1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(CC(C)=O)C(CN=C=O)CN(CC(C)=O)CC1
InChIInChI=1S/C22H37N5O5/c1-18(29)12-24-5-6-25(13-19(2)30)9-10-27(15-21(4)32)22(11-23-17-28)16-26(8-7-24)14-20(3)31/h22H,5-16H2,1-4H3
InChIKeyKOYVJTBMLNXHFT-UHFFFAOYSA-N
MW451.57 g/mol
LogP-0.73
Rot. Bonds10

About 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one

1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one (PubChem CID 58903921) has the molecular formula C22H37N5O5 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
PubChem CID58903921
Molecular FormulaC22H37N5O5
Molecular Weight451.57 g/mol
Exact Mass451.28
IUPAC Name1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(CC(C)=O)C(CN=C=O)CN(CC(C)=O)CC1
InChIInChI=1S/C22H37N5O5/c1-18(29)12-24-5-6-25(13-19(2)30)9-10-27(15-21(4)32)22(11-23-17-28)16-26(8-7-24)14-20(3)31/h22H,5-16H2,1-4H3
InChIKeyKOYVJTBMLNXHFT-UHFFFAOYSA-N
XLogP-0.73
TPSA110.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The IUPAC name of 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one (CID 58903921) is 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one.
What is the SMILES notation for 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The canonical SMILES for 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one is CC(=O)CN1CCN(CC(C)=O)CCN(CC(C)=O)C(CN=C=O)CN(CC(C)=O)CC1.
What is the InChIKey of 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
The InChIKey is KOYVJTBMLNXHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O5/c1-18(29)12-24-5-6-25(13-19(2)30)9-10-27(15-21(4)32)22(11-23-17-28)16-26(8-7-24)14-20(3)31/h22H,5-16H2,1-4H3.
What are the key properties of 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one?
1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one has a molecular weight of 451.57 g/mol, XLogP of -0.73, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(isocyanatomethyl)-4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propan-2-one is sourced from PubChem (CID 58903921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).