N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide

C23H28N4O4 — CID 172894746

IUPACN-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide
SMILESCc1ncccc1CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc[n+]([O-])cc3)C[C@@H]21
InChIInChI=1S/C23H28N4O4/c1-16-17(3-2-9-24-16)4-5-22(28)25-13-21-20-14-26(10-6-19(20)15-31-21)23(29)18-7-11-27(30)12-8-18/h2-3,7-9,11-12,19-21H,4-6,10,13-15H2,1H3,(H,25,28)/t19-,20-,21-/m0/s1
InChIKeyGUDVCXYRHDYHHZ-ACRUOGEOSA-N
MW424.50 g/mol
LogP1.25
Rot. Bonds6

About N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide

N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide (PubChem CID 172894746) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide.

Molecular Properties

Compound NameN-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide
PubChem CID172894746
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC NameN-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide
SMILESCc1ncccc1CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc[n+]([O-])cc3)C[C@@H]21
InChIInChI=1S/C23H28N4O4/c1-16-17(3-2-9-24-16)4-5-22(28)25-13-21-20-14-26(10-6-19(20)15-31-21)23(29)18-7-11-27(30)12-8-18/h2-3,7-9,11-12,19-21H,4-6,10,13-15H2,1H3,(H,25,28)/t19-,20-,21-/m0/s1
InChIKeyGUDVCXYRHDYHHZ-ACRUOGEOSA-N
XLogP1.25
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide?
The IUPAC name of N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide (CID 172894746) is N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide.
What is the SMILES notation for N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide?
The canonical SMILES for N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide is Cc1ncccc1CCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc[n+]([O-])cc3)C[C@@H]21.
What is the InChIKey of N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide?
The InChIKey is GUDVCXYRHDYHHZ-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16-17(3-2-9-24-16)4-5-22(28)25-13-21-20-14-26(10-6-19(20)15-31-21)23(29)18-7-11-27(30)12-8-18/h2-3,7-9,11-12,19-21H,4-6,10,13-15H2,1H3,(H,25,28)/t19-,20-,21-/m0/s1.
What are the key properties of N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide?
N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide has a molecular weight of 424.50 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,3aR,7aR)-5-(1-oxidopyridin-1-ium-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-3-(2-methyl-3-pyridinyl)propanamide is sourced from PubChem (CID 172894746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).