N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide

C27H30N2O7 — CID 54648959

IUPACN-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1
InChIInChI=1S/C27H30N2O7/c30-13-24-26-20(11-18(35-24)12-25(31)28-16-3-1-2-4-16)19-10-17(6-8-21(19)36-26)29-27(32)15-5-7-22-23(9-15)34-14-33-22/h5-10,16,18,20,24,26,30H,1-4,11-14H2,(H,28,31)(H,29,32)/t18-,20+,24-,26-/m0/s1
InChIKeyIXCVUUQJXDNEMP-DZVUWMEYSA-N
MW494.54 g/mol
LogP3.11
Rot. Bonds6

About N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide

N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54648959) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID54648959
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC NameN-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1
InChIInChI=1S/C27H30N2O7/c30-13-24-26-20(11-18(35-24)12-25(31)28-16-3-1-2-4-16)19-10-17(6-8-21(19)36-26)29-27(32)15-5-7-22-23(9-15)34-14-33-22/h5-10,16,18,20,24,26,30H,1-4,11-14H2,(H,28,31)(H,29,32)/t18-,20+,24-,26-/m0/s1
InChIKeyIXCVUUQJXDNEMP-DZVUWMEYSA-N
XLogP3.11
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,3S,4aR,9aS)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
CID 54647162
N-[(1S,3S,4aS,9aR)-3-[2-(cyclopropylmethylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide
CID 54647158
2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
CID 54648811
N-[(1S,3S,4aS,9aR)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648829
2-[(1R,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 71760840
2-[(1S,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 54648400
2-[(1R,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 54648401
N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647410
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
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
2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
CID 54647516
N-[(1R,3R,4aS,9aR)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 54648847

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide (CID 54648959) is N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide is O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1.
What is the InChIKey of N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IXCVUUQJXDNEMP-DZVUWMEYSA-N. The full InChI is InChI=1S/C27H30N2O7/c30-13-24-26-20(11-18(35-24)12-25(31)28-16-3-1-2-4-16)19-10-17(6-8-21(19)36-26)29-27(32)15-5-7-22-23(9-15)34-14-33-22/h5-10,16,18,20,24,26,30H,1-4,11-14H2,(H,28,31)(H,29,32)/t18-,20+,24-,26-/m0/s1.
What are the key properties of N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide?
N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4aR,9aS)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54648959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).