(3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

C16H29N5O — CID 50982997

IUPAC(3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCCc1nc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)c(C)[nH]1
InChIInChI=1S/C16H29N5O/c1-4-16-17-12(2)13(18-16)9-20-10-14(15(22)11-20)21-7-5-19(3)6-8-21/h14-15,22H,4-11H2,1-3H3,(H,17,18)/t14-,15-/m0/s1
InChIKeyMLAPVGMJVMXZOA-GJZGRUSLSA-N
MW307.44 g/mol
LogP0.07
Rot. Bonds4

About (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 50982997) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID50982997
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name(3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
SMILESCCc1nc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)c(C)[nH]1
InChIInChI=1S/C16H29N5O/c1-4-16-17-12(2)13(18-16)9-20-10-14(15(22)11-20)21-7-5-19(3)6-8-21/h14-15,22H,4-11H2,1-3H3,(H,17,18)/t14-,15-/m0/s1
InChIKeyMLAPVGMJVMXZOA-GJZGRUSLSA-N
XLogP0.07
TPSA58.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol (CID 50982997) is (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is CCc1nc(CN2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)c(C)[nH]1.
What is the InChIKey of (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is MLAPVGMJVMXZOA-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H29N5O/c1-4-16-17-12(2)13(18-16)9-20-10-14(15(22)11-20)21-7-5-19(3)6-8-21/h14-15,22H,4-11H2,1-3H3,(H,17,18)/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 307.44 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 50982997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).