2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine

C18H29N5O5 — CID 177035894

IUPAC2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
SMILESCN.O=CCN1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1
InChIInChI=1S/C17H24N4O5.CH5N/c22-9-8-19-4-6-20(12-16(23)24)10-14-2-1-3-15(18-14)11-21(7-5-19)13-17(25)26;1-2/h1-3,9H,4-8,10-13H2,(H,23,24)(H,25,26);2H2,1H3
InChIKeyPMWANFCAHZSWJM-UHFFFAOYSA-N
MW395.46 g/mol
LogP-1.06
Rot. Bonds6

About 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine

2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine (PubChem CID 177035894) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine.

Molecular Properties

Compound Name2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
PubChem CID177035894
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Name2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine
SMILESCN.O=CCN1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1
InChIInChI=1S/C17H24N4O5.CH5N/c22-9-8-19-4-6-20(12-16(23)24)10-14-2-1-3-15(18-14)11-21(7-5-19)13-17(25)26;1-2/h1-3,9H,4-8,10-13H2,(H,23,24)(H,25,26);2H2,1H3
InChIKeyPMWANFCAHZSWJM-UHFFFAOYSA-N
XLogP-1.06
TPSA140.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;ethane
CID 166074887
2-[9-(carboxymethyl)-6-propan-2-yl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid
CID 177080556
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;manganese
CID 140596228
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
CID 18517251
2-[3,9-bis(carboxylatomethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate;thulium(3+)
CID 46241613
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
CID 171508227
2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxopropyl)-1,4,7-triazonan-1-yl]acetic acid
CID 160607796
2-[4-(carboxymethyl)-10-(2-oxoethyl)-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 89125508
2-[4-(2-amino-2-oxoethyl)-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid;2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 158404833

Frequently Asked Questions

What is the IUPAC name of 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine?
The IUPAC name of 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine (CID 177035894) is 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine.
What is the SMILES notation for 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine?
The canonical SMILES for 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine is CN.O=CCN1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1.
What is the InChIKey of 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine?
The InChIKey is PMWANFCAHZSWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5.CH5N/c22-9-8-19-4-6-20(12-16(23)24)10-14-2-1-3-15(18-14)11-21(7-5-19)13-17(25)26;1-2/h1-3,9H,4-8,10-13H2,(H,23,24)(H,25,26);2H2,1H3.
What are the key properties of 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine?
2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine has a molecular weight of 395.46 g/mol, XLogP of -1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(carboxymethyl)-6-(2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetic acid;methanamine is sourced from PubChem (CID 177035894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).