(3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol

C23H28N6O2 — CID 70919740

IUPAC(3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol
SMILESCCN[C@@H](CCO)c1nc2ccc(-c3ccc4nc([C@@H]5C[C@@H](O)CN5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C23H28N6O2/c1-2-24-18(7-8-30)22-26-16-5-3-13(9-19(16)28-22)14-4-6-17-20(10-14)29-23(27-17)21-11-15(31)12-25-21/h3-6,9-10,15,18,21,24-25,30-31H,2,7-8,11-12H2,1H3,(H,26,28)(H,27,29)/t15-,18+,21+/m1/s1
InChIKeyWZRMFQHQLOLGPJ-YWMUFLPLSA-N
MW420.52 g/mol
LogP2.53
Rot. Bonds7

About (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol

(3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol (PubChem CID 70919740) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol
PubChem CID70919740
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol
SMILESCCN[C@@H](CCO)c1nc2ccc(-c3ccc4nc([C@@H]5C[C@@H](O)CN5)[nH]c4c3)cc2[nH]1
InChIInChI=1S/C23H28N6O2/c1-2-24-18(7-8-30)22-26-16-5-3-13(9-19(16)28-22)14-4-6-17-20(10-14)29-23(27-17)21-11-15(31)12-25-21/h3-6,9-10,15,18,21,24-25,30-31H,2,7-8,11-12H2,1H3,(H,26,28)(H,27,29)/t15-,18+,21+/m1/s1
InChIKeyWZRMFQHQLOLGPJ-YWMUFLPLSA-N
XLogP2.53
TPSA121.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 52.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol (CID 70919740) is (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol is CCN[C@@H](CCO)c1nc2ccc(-c3ccc4nc([C@@H]5C[C@@H](O)CN5)[nH]c4c3)cc2[nH]1.
What is the InChIKey of (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol?
The InChIKey is WZRMFQHQLOLGPJ-YWMUFLPLSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-2-24-18(7-8-30)22-26-16-5-3-13(9-19(16)28-22)14-4-6-17-20(10-14)29-23(27-17)21-11-15(31)12-25-21/h3-6,9-10,15,18,21,24-25,30-31H,2,7-8,11-12H2,1H3,(H,26,28)(H,27,29)/t15-,18+,21+/m1/s1.
What are the key properties of (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol?
(3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol has a molecular weight of 420.52 g/mol, XLogP of 2.53, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[6-[2-[(1S)-1-(ethylamino)-3-hydroxypropyl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 70919740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).