1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol

C20H22N4O — CID 161079823

IUPAC1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol
SMILES[C-]#[N+]c1ccncc1-c1ccc(N)c(N2C[C@@H](C)C[C@H]2C2(O)CC2)c1
InChIInChI=1S/C20H22N4O/c1-13-9-19(20(25)6-7-20)24(12-13)18-10-14(3-4-16(18)21)15-11-23-8-5-17(15)22-2/h3-5,8,10-11,13,19,25H,6-7,9,12,21H2,1H3/t13-,19-/m0/s1
InChIKeyUFTPENRZTNNZNZ-DJJJIMSYSA-N
MW334.42 g/mol
LogP3.62
Rot. Bonds3

About 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol

1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol (PubChem CID 161079823) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol
PubChem CID161079823
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol
SMILES[C-]#[N+]c1ccncc1-c1ccc(N)c(N2C[C@@H](C)C[C@H]2C2(O)CC2)c1
InChIInChI=1S/C20H22N4O/c1-13-9-19(20(25)6-7-20)24(12-13)18-10-14(3-4-16(18)21)15-11-23-8-5-17(15)22-2/h3-5,8,10-11,13,19,25H,6-7,9,12,21H2,1H3/t13-,19-/m0/s1
InChIKeyUFTPENRZTNNZNZ-DJJJIMSYSA-N
XLogP3.62
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol?
The IUPAC name of 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol (CID 161079823) is 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol is [C-]#[N+]c1ccncc1-c1ccc(N)c(N2C[C@@H](C)C[C@H]2C2(O)CC2)c1.
What is the InChIKey of 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol?
The InChIKey is UFTPENRZTNNZNZ-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-9-19(20(25)6-7-20)24(12-13)18-10-14(3-4-16(18)21)15-11-23-8-5-17(15)22-2/h3-5,8,10-11,13,19,25H,6-7,9,12,21H2,1H3/t13-,19-/m0/s1.
What are the key properties of 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol?
1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol has a molecular weight of 334.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-1-[2-amino-5-(4-isocyano-3-pyridinyl)phenyl]-4-methylpyrrolidin-2-yl]cyclopropan-1-ol is sourced from PubChem (CID 161079823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).