1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one

C20H24Cl2N8O — CID 53324275

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(n2ncnn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C20H24Cl2N8O/c21-14-10-16-17(11-15(14)22)26-20(25-16)18-2-1-6-29(18)19(31)5-9-28-7-3-13(4-8-28)30-24-12-23-27-30/h10-13,18H,1-9H2,(H,25,26)/t18-/m0/s1
InChIKeyKZMXFPJWFSEKSY-SFHVURJKSA-N
MW463.37 g/mol
LogP3.25
Rot. Bonds5

About 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 53324275) has the molecular formula C20H24Cl2N8O and a molecular weight of 463.37 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID53324275
Molecular FormulaC20H24Cl2N8O
Molecular Weight463.37 g/mol
Exact Mass462.15
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(n2ncnn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C20H24Cl2N8O/c21-14-10-16-17(11-15(14)22)26-20(25-16)18-2-1-6-29(18)19(31)5-9-28-7-3-13(4-8-28)30-24-12-23-27-30/h10-13,18H,1-9H2,(H,25,26)/t18-/m0/s1
InChIKeyKZMXFPJWFSEKSY-SFHVURJKSA-N
XLogP3.25
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one (CID 53324275) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one is O=C(CCN1CCC(n2ncnn2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KZMXFPJWFSEKSY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24Cl2N8O/c21-14-10-16-17(11-15(14)22)26-20(25-16)18-2-1-6-29(18)19(31)5-9-28-7-3-13(4-8-28)30-24-12-23-27-30/h10-13,18H,1-9H2,(H,25,26)/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 463.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(tetrazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 53324275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).