2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid

C36H33N5O8 — CID 102414792

IUPAC2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid
SMILESCC1(N(CC(=O)O)CC(=O)O)CN(Cc2cc3oc4ccccc4c(=O)c3cn2)CCN(Cc2cc3oc4ccccc4c(=O)c3cn2)C1
InChIInChI=1S/C36H33N5O8/c1-36(41(18-32(42)43)19-33(44)45)20-39(16-22-12-30-26(14-37-22)34(46)24-6-2-4-8-28(24)48-30)10-11-40(21-36)17-23-13-31-27(15-38-23)35(47)25-7-3-5-9-29(25)49-31/h2-9,12-15H,10-11,16-21H2,1H3,(H,42,43)(H,44,45)
InChIKeySVLHRLOLUJOBKZ-UHFFFAOYSA-N
MW663.69 g/mol
LogP3.54
Rot. Bonds9

About 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid

2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid (PubChem CID 102414792) has the molecular formula C36H33N5O8 and a molecular weight of 663.69 g/mol. Its IUPAC name is 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid
PubChem CID102414792
Molecular FormulaC36H33N5O8
Molecular Weight663.69 g/mol
Exact Mass663.23
IUPAC Name2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid
SMILESCC1(N(CC(=O)O)CC(=O)O)CN(Cc2cc3oc4ccccc4c(=O)c3cn2)CCN(Cc2cc3oc4ccccc4c(=O)c3cn2)C1
InChIInChI=1S/C36H33N5O8/c1-36(41(18-32(42)43)19-33(44)45)20-39(16-22-12-30-26(14-37-22)34(46)24-6-2-4-8-28(24)48-30)10-11-40(21-36)17-23-13-31-27(15-38-23)35(47)25-7-3-5-9-29(25)49-31/h2-9,12-15H,10-11,16-21H2,1H3,(H,42,43)(H,44,45)
InChIKeySVLHRLOLUJOBKZ-UHFFFAOYSA-N
XLogP3.54
TPSA170.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 122400386
[1]benzofuro[3,2-c]pyridine-3-carboxamide
CID 141058160
10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxamide
CID 122400382
4-[(5-methylpyrido[4,3-b]indol-3-yl)methyl]morpholine
CID 13316106
propane;xanthen-9-one
CID 90876458
carbon dioxide;9-oxoxanthene-3-carboxylic acid
CID 158563906
2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 103356642
(2S)-2-[[2-[7-[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]-4-methyl-10-[(5-oxochromeno[2,3-b]pyridin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoic acid
CID 90253012
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
9-ethyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]carbazole;oxalic acid
CID 17366842
2-chloro-3-(hydroxymethyl)xanthen-9-one
CID 70459853
2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid (CID 102414792) is 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid is CC1(N(CC(=O)O)CC(=O)O)CN(Cc2cc3oc4ccccc4c(=O)c3cn2)CCN(Cc2cc3oc4ccccc4c(=O)c3cn2)C1.
What is the InChIKey of 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid?
The InChIKey is SVLHRLOLUJOBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O8/c1-36(41(18-32(42)43)19-33(44)45)20-39(16-22-12-30-26(14-37-22)34(46)24-6-2-4-8-28(24)48-30)10-11-40(21-36)17-23-13-31-27(15-38-23)35(47)25-7-3-5-9-29(25)49-31/h2-9,12-15H,10-11,16-21H2,1H3,(H,42,43)(H,44,45).
What are the key properties of 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid?
2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid has a molecular weight of 663.69 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[6-methyl-1,4-bis[(10-oxochromeno[3,2-c]pyridin-3-yl)methyl]-1,4-diazepan-6-yl]amino]acetic acid is sourced from PubChem (CID 102414792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).