N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide

C18H26N4O3 — CID 71220689

IUPACN-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide
SMILESCC1C2C[C@H](O)CN2C[C@H]1N(C)C(=O)CNC(=O)Nc1ccccc1
InChIInChI=1S/C18H26N4O3/c1-12-15-8-14(23)10-22(15)11-16(12)21(2)17(24)9-19-18(25)20-13-6-4-3-5-7-13/h3-7,12,14-16,23H,8-11H2,1-2H3,(H2,19,20,25)/t12?,14-,15?,16+/m0/s1
InChIKeyIJEFWQHOPINLGU-OMFOHFGMSA-N
MW346.43 g/mol
LogP0.72
Rot. Bonds4

About N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide

N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide (PubChem CID 71220689) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide.

Molecular Properties

Compound NameN-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide
PubChem CID71220689
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide
SMILESCC1C2C[C@H](O)CN2C[C@H]1N(C)C(=O)CNC(=O)Nc1ccccc1
InChIInChI=1S/C18H26N4O3/c1-12-15-8-14(23)10-22(15)11-16(12)21(2)17(24)9-19-18(25)20-13-6-4-3-5-7-13/h3-7,12,14-16,23H,8-11H2,1-2H3,(H2,19,20,25)/t12?,14-,15?,16+/m0/s1
InChIKeyIJEFWQHOPINLGU-OMFOHFGMSA-N
XLogP0.72
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide?
The IUPAC name of N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide (CID 71220689) is N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide.
What is the SMILES notation for N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide?
The canonical SMILES for N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide is CC1C2C[C@H](O)CN2C[C@H]1N(C)C(=O)CNC(=O)Nc1ccccc1.
What is the InChIKey of N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide?
The InChIKey is IJEFWQHOPINLGU-OMFOHFGMSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12-15-8-14(23)10-22(15)11-16(12)21(2)17(24)9-19-18(25)20-13-6-4-3-5-7-13/h3-7,12,14-16,23H,8-11H2,1-2H3,(H2,19,20,25)/t12?,14-,15?,16+/m0/s1.
What are the key properties of N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide?
N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide has a molecular weight of 346.43 g/mol, XLogP of 0.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6S)-6-hydroxy-1-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]-N-methyl-2-(phenylcarbamoylamino)acetamide is sourced from PubChem (CID 71220689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).