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

C22H26Cl2N6O — CID 53319997

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2cnc[nH]2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C22H26Cl2N6O/c23-15-10-17-18(11-16(15)24)28-22(27-17)20-2-1-6-30(20)21(31)5-9-29-7-3-14(4-8-29)19-12-25-13-26-19/h10-14,20H,1-9H2,(H,25,26)(H,27,28)/t20-/m0/s1
InChIKeyXGMRKHKTQXMQEK-FQEVSTJZSA-N
MW461.40 g/mol
LogP4.53
Rot. Bonds5

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

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 53319997) has the molecular formula C22H26Cl2N6O and a molecular weight of 461.40 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1H-imidazol-5-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-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID53319997
Molecular FormulaC22H26Cl2N6O
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCC(c2cnc[nH]2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C22H26Cl2N6O/c23-15-10-17-18(11-16(15)24)28-22(27-17)20-2-1-6-30(20)21(31)5-9-29-7-3-14(4-8-29)19-12-25-13-26-19/h10-14,20H,1-9H2,(H,25,26)(H,27,28)/t20-/m0/s1
InChIKeyXGMRKHKTQXMQEK-FQEVSTJZSA-N
XLogP4.53
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-(1H-imidazol-5-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-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one (CID 53319997) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1H-imidazol-5-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-(1H-imidazol-5-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-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one is O=C(CCN1CCC(c2cnc[nH]2)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-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is XGMRKHKTQXMQEK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26Cl2N6O/c23-15-10-17-18(11-16(15)24)28-22(27-17)20-2-1-6-30(20)21(31)5-9-29-7-3-14(4-8-29)19-12-25-13-26-19/h10-14,20H,1-9H2,(H,25,26)(H,27,28)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-[4-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 461.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(1H-imidazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 53319997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).