(5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one

C23H34N2O5 — CID 67335418

IUPAC(5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCOc1cccc(N2CCN(C(=O)CC(C)CC[C@@H]3OC(C)(C)OC3=O)[C@H](C)C2)c1
InChIInChI=1S/C23H34N2O5/c1-16(9-10-20-22(27)30-23(3,4)29-20)13-21(26)25-12-11-24(15-17(25)2)18-7-6-8-19(14-18)28-5/h6-8,14,16-17,20H,9-13,15H2,1-5H3/t16?,17-,20+/m1/s1
InChIKeyRNBHHVXSSJPVMZ-HXCIKOOASA-N
MW418.53 g/mol
LogP3.22
Rot. Bonds7

About (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one

(5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one (PubChem CID 67335418) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one
PubChem CID67335418
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name(5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one
SMILESCOc1cccc(N2CCN(C(=O)CC(C)CC[C@@H]3OC(C)(C)OC3=O)[C@H](C)C2)c1
InChIInChI=1S/C23H34N2O5/c1-16(9-10-20-22(27)30-23(3,4)29-20)13-21(26)25-12-11-24(15-17(25)2)18-7-6-8-19(14-18)28-5/h6-8,14,16-17,20H,9-13,15H2,1-5H3/t16?,17-,20+/m1/s1
InChIKeyRNBHHVXSSJPVMZ-HXCIKOOASA-N
XLogP3.22
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The IUPAC name of (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one (CID 67335418) is (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one is COc1cccc(N2CCN(C(=O)CC(C)CC[C@@H]3OC(C)(C)OC3=O)[C@H](C)C2)c1.
What is the InChIKey of (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one?
The InChIKey is RNBHHVXSSJPVMZ-HXCIKOOASA-N. The full InChI is InChI=1S/C23H34N2O5/c1-16(9-10-20-22(27)30-23(3,4)29-20)13-21(26)25-12-11-24(15-17(25)2)18-7-6-8-19(14-18)28-5/h6-8,14,16-17,20H,9-13,15H2,1-5H3/t16?,17-,20+/m1/s1.
What are the key properties of (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one?
(5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one has a molecular weight of 418.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-5-oxopentyl]-2,2-dimethyl-1,3-dioxolan-4-one is sourced from PubChem (CID 67335418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).