(2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid

C19H36N4O5 — CID 154907703

IUPAC(2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid
SMILESCCN1CCC[C@H]1C(=O)NCC1(CN2CCN(C)CC2)CC1.O=CO.O=CO
InChIInChI=1S/C17H32N4O.2CH2O2/c1-3-21-8-4-5-15(21)16(22)18-13-17(6-7-17)14-20-11-9-19(2)10-12-20;2*2-1-3/h15H,3-14H2,1-2H3,(H,18,22);2*1H,(H,2,3)/t15-;;/m0../s1
InChIKeyNSNMYVWIXXXKMF-CKUXDGONSA-N
MW400.52 g/mol
LogP0.02
Rot. Bonds6

About (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid

(2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid (PubChem CID 154907703) has the molecular formula C19H36N4O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid.

Molecular Properties

Compound Name(2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid
PubChem CID154907703
Molecular FormulaC19H36N4O5
Molecular Weight400.52 g/mol
Exact Mass400.27
IUPAC Name(2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid
SMILESCCN1CCC[C@H]1C(=O)NCC1(CN2CCN(C)CC2)CC1.O=CO.O=CO
InChIInChI=1S/C17H32N4O.2CH2O2/c1-3-21-8-4-5-15(21)16(22)18-13-17(6-7-17)14-20-11-9-19(2)10-12-20;2*2-1-3/h15H,3-14H2,1-2H3,(H,18,22);2*1H,(H,2,3)/t15-;;/m0../s1
InChIKeyNSNMYVWIXXXKMF-CKUXDGONSA-N
XLogP0.02
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid?
The IUPAC name of (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid (CID 154907703) is (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid.
What is the SMILES notation for (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid?
The canonical SMILES for (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid is CCN1CCC[C@H]1C(=O)NCC1(CN2CCN(C)CC2)CC1.O=CO.O=CO.
What is the InChIKey of (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid?
The InChIKey is NSNMYVWIXXXKMF-CKUXDGONSA-N. The full InChI is InChI=1S/C17H32N4O.2CH2O2/c1-3-21-8-4-5-15(21)16(22)18-13-17(6-7-17)14-20-11-9-19(2)10-12-20;2*2-1-3/h15H,3-14H2,1-2H3,(H,18,22);2*1H,(H,2,3)/t15-;;/m0../s1.
What are the key properties of (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid?
(2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid has a molecular weight of 400.52 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethyl-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]pyrrolidine-2-carboxamide;formic acid is sourced from PubChem (CID 154907703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).