1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H44N4O8 — CID 90303007

IUPAC1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC1(C)C2CC3C(C2)C31C.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H28N4O8.C10H16/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;1-9(2)6-4-7-8(5-6)10(7,9)3/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);6-8H,4-5H2,1-3H3
InChIKeyNWLFGEOSBKDIKU-UHFFFAOYSA-N
MW540.66 g/mol
LogP0.23
Rot. Bonds8

About 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 90303007) has the molecular formula C26H44N4O8 and a molecular weight of 540.66 g/mol. Its IUPAC name is 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID90303007
Molecular FormulaC26H44N4O8
Molecular Weight540.66 g/mol
Exact Mass540.32
IUPAC Name1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC1(C)C2CC3C(C2)C31C.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C16H28N4O8.C10H16/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;1-9(2)6-4-7-8(5-6)10(7,9)3/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);6-8H,4-5H2,1-3H3
InChIKeyNWLFGEOSBKDIKU-UHFFFAOYSA-N
XLogP0.23
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]piperazin-1-yl]acetic acid
CID 79350169
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[4-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 79360162
2-[4-(2,4,4-trimethylcyclopentyl)piperazin-1-yl]acetic acid
CID 106664199
2-(4-methylpiperidin-1-yl)acetic acid
CID 3153128
2-[4-(methoxymethyl)-4-methylpiperidin-1-yl]acetic acid
CID 121203104
2-[4-(2-oxopropyl)-7,10-bis(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175613740
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-[(3-methylcyclobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 113467372

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 90303007) is 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC1(C)C2CC3C(C2)C31C.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is NWLFGEOSBKDIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8.C10H16/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;1-9(2)6-4-7-8(5-6)10(7,9)3/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);6-8H,4-5H2,1-3H3.
What are the key properties of 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 540.66 g/mol, XLogP of 0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 90303007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).