N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

C26H26N4O5 — CID 54648732

IUPACN-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESO=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1
InChIInChI=1S/C26H26N4O5/c31-15-23-25-21(10-19(34-23)11-24(32)29-13-16-3-1-7-27-12-16)20-9-18(5-6-22(20)35-25)30-26(33)17-4-2-8-28-14-17/h1-9,12,14,19,21,23,25,31H,10-11,13,15H2,(H,29,32)(H,30,33)/t19-,21+,23+,25-/m0/s1
InChIKeyOULIBHROKCSRNC-VUHNXCBZSA-N
MW474.52 g/mol
LogP2.43
Rot. Bonds7

About N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide

N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (PubChem CID 54648732) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
PubChem CID54648732
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC NameN-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
SMILESO=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1
InChIInChI=1S/C26H26N4O5/c31-15-23-25-21(10-19(34-23)11-24(32)29-13-16-3-1-7-27-12-16)20-9-18(5-6-22(20)35-25)30-26(33)17-4-2-8-28-14-17/h1-9,12,14,19,21,23,25,31H,10-11,13,15H2,(H,29,32)(H,30,33)/t19-,21+,23+,25-/m0/s1
InChIKeyOULIBHROKCSRNC-VUHNXCBZSA-N
XLogP2.43
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
CID 54646621
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647746
N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
CID 54646655
methyl 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54647309
methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(pyridine-3-carbonylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54647307
N-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide
CID 54646636
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
CID 54648809
2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 54647449
N-[(1S,3S,4aR,9aS)-3-[2-(benzylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648777
N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
CID 54646258
N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
CID 54646255
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(2-pyridin-4-ylacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 54646812

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide (CID 54648732) is N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1cccnc1.
What is the InChIKey of N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
The InChIKey is OULIBHROKCSRNC-VUHNXCBZSA-N. The full InChI is InChI=1S/C26H26N4O5/c31-15-23-25-21(10-19(34-23)11-24(32)29-13-16-3-1-7-27-12-16)20-9-18(5-6-22(20)35-25)30-26(33)17-4-2-8-28-14-17/h1-9,12,14,19,21,23,25,31H,10-11,13,15H2,(H,29,32)(H,30,33)/t19-,21+,23+,25-/m0/s1.
What are the key properties of N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide?
N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54648732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).