6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid

C45H45N9O12 — CID 87553414

IUPAC6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid
SMILESCn1ccc(C(=O)O)c1-c1cc(CN2CCN(Cc3cc(-c4c(C(=O)O)ccn4C)cc(C(=O)O)n3)CCN(Cc3cc(-c4c(C(=O)O)ccn4C)cc(C(=O)O)n3)CC2)nc(C(=O)O)c1
InChIInChI=1S/C45H45N9O12/c1-49-7-4-31(40(55)56)37(49)25-16-28(46-34(19-25)43(61)62)22-52-10-12-53(23-29-17-26(20-35(47-29)44(63)64)38-32(41(57)58)5-8-50(38)2)14-15-54(13-11-52)24-30-18-27(21-36(48-30)45(65)66)39-33(42(59)60)6-9-51(39)3/h4-9,16-21H,10-15,22-24H2,1-3H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyHRMZCEJTWQHADP-UHFFFAOYSA-N
MW903.91 g/mol
LogP3.90
Rot. Bonds15

About 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid

6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid (PubChem CID 87553414) has the molecular formula C45H45N9O12 and a molecular weight of 903.91 g/mol. Its IUPAC name is 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid
PubChem CID87553414
Molecular FormulaC45H45N9O12
Molecular Weight903.91 g/mol
Exact Mass903.32
IUPAC Name6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid
SMILESCn1ccc(C(=O)O)c1-c1cc(CN2CCN(Cc3cc(-c4c(C(=O)O)ccn4C)cc(C(=O)O)n3)CCN(Cc3cc(-c4c(C(=O)O)ccn4C)cc(C(=O)O)n3)CC2)nc(C(=O)O)c1
InChIInChI=1S/C45H45N9O12/c1-49-7-4-31(40(55)56)37(49)25-16-28(46-34(19-25)43(61)62)22-52-10-12-53(23-29-17-26(20-35(47-29)44(63)64)38-32(41(57)58)5-8-50(38)2)14-15-54(13-11-52)24-30-18-27(21-36(48-30)45(65)66)39-33(42(59)60)6-9-51(39)3/h4-9,16-21H,10-15,22-24H2,1-3H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyHRMZCEJTWQHADP-UHFFFAOYSA-N
XLogP3.90
TPSA286.98 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.91
LogP ≤ 53.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid (CID 87553414) is 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid is Cn1ccc(C(=O)O)c1-c1cc(CN2CCN(Cc3cc(-c4c(C(=O)O)ccn4C)cc(C(=O)O)n3)CCN(Cc3cc(-c4c(C(=O)O)ccn4C)cc(C(=O)O)n3)CC2)nc(C(=O)O)c1.
What is the InChIKey of 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid?
The InChIKey is HRMZCEJTWQHADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N9O12/c1-49-7-4-31(40(55)56)37(49)25-16-28(46-34(19-25)43(61)62)22-52-10-12-53(23-29-17-26(20-35(47-29)44(63)64)38-32(41(57)58)5-8-50(38)2)14-15-54(13-11-52)24-30-18-27(21-36(48-30)45(65)66)39-33(42(59)60)6-9-51(39)3/h4-9,16-21H,10-15,22-24H2,1-3H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid?
6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid has a molecular weight of 903.91 g/mol, XLogP of 3.90, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,7-bis[[6-carboxy-4-(3-carboxy-1-methylpyrrol-2-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(3-carboxy-1-methylpyrrol-2-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 87553414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).