(1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine

C30H44N6O6 — CID 142922487

IUPAC(1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine
SMILESCCN(C)OC1CCCC[C@@H](C=O)CC1.CNC.CNc1c(C(=O)Nc2ccc(C)cn2)oc2ccc(C(=O)O)nc12
InChIInChI=1S/C16H14N4O4.C12H23NO2.C2H7N/c1-8-3-6-11(18-7-8)20-15(21)14-13(17-2)12-10(24-14)5-4-9(19-12)16(22)23;1-3-13(2)15-12-7-5-4-6-11(10-14)8-9-12;1-3-2/h3-7,17H,1-2H3,(H,22,23)(H,18,20,21);10-12H,3-9H2,1-2H3;3H,1-2H3/t;11-,12?;/m.1./s1
InChIKeyNIRCVDWCMOSJHY-FIKQGOQSSA-N
MW584.72 g/mol
LogP4.77
Rot. Bonds8

About (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine

(1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine (PubChem CID 142922487) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine.

Molecular Properties

Compound Name(1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine
PubChem CID142922487
Molecular FormulaC30H44N6O6
Molecular Weight584.72 g/mol
Exact Mass584.33
IUPAC Name(1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine
SMILESCCN(C)OC1CCCC[C@@H](C=O)CC1.CNC.CNc1c(C(=O)Nc2ccc(C)cn2)oc2ccc(C(=O)O)nc12
InChIInChI=1S/C16H14N4O4.C12H23NO2.C2H7N/c1-8-3-6-11(18-7-8)20-15(21)14-13(17-2)12-10(24-14)5-4-9(19-12)16(22)23;1-3-13(2)15-12-7-5-4-6-11(10-14)8-9-12;1-3-2/h3-7,17H,1-2H3,(H,22,23)(H,18,20,21);10-12H,3-9H2,1-2H3;3H,1-2H3/t;11-,12?;/m.1./s1
InChIKeyNIRCVDWCMOSJHY-FIKQGOQSSA-N
XLogP4.77
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine?
The IUPAC name of (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine (CID 142922487) is (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine.
What is the SMILES notation for (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine?
The canonical SMILES for (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine is CCN(C)OC1CCCC[C@@H](C=O)CC1.CNC.CNc1c(C(=O)Nc2ccc(C)cn2)oc2ccc(C(=O)O)nc12.
What is the InChIKey of (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine?
The InChIKey is NIRCVDWCMOSJHY-FIKQGOQSSA-N. The full InChI is InChI=1S/C16H14N4O4.C12H23NO2.C2H7N/c1-8-3-6-11(18-7-8)20-15(21)14-13(17-2)12-10(24-14)5-4-9(19-12)16(22)23;1-3-13(2)15-12-7-5-4-6-11(10-14)8-9-12;1-3-2/h3-7,17H,1-2H3,(H,22,23)(H,18,20,21);10-12H,3-9H2,1-2H3;3H,1-2H3/t;11-,12?;/m.1./s1.
What are the key properties of (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine?
(1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine has a molecular weight of 584.72 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-[ethyl(methyl)amino]oxycyclooctane-1-carbaldehyde;3-(methylamino)-2-[(5-methyl-2-pyridinyl)carbamoyl]furo[3,2-b]pyridine-5-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 142922487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).