(3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol

C19H22N4O2 — CID 131969653

IUPAC(3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol
SMILES[H]/N=C(\c1ccnc(N2CC[C@H](O)C2)c1)c1cc(OC2CC2)ccc1N
InChIInChI=1S/C19H22N4O2/c20-17-4-3-15(25-14-1-2-14)10-16(17)19(21)12-5-7-22-18(9-12)23-8-6-13(24)11-23/h3-5,7,9-10,13-14,21,24H,1-2,6,8,11,20H2/b21-19+/t13-/m0/s1
InChIKeyJQMPWKSAUDITHP-XROMVWTOSA-N
MW338.41 g/mol
LogP2.19
Rot. Bonds5

About (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol

(3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 131969653) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol
PubChem CID131969653
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol
SMILES[H]/N=C(\c1ccnc(N2CC[C@H](O)C2)c1)c1cc(OC2CC2)ccc1N
InChIInChI=1S/C19H22N4O2/c20-17-4-3-15(25-14-1-2-14)10-16(17)19(21)12-5-7-22-18(9-12)23-8-6-13(24)11-23/h3-5,7,9-10,13-14,21,24H,1-2,6,8,11,20H2/b21-19+/t13-/m0/s1
InChIKeyJQMPWKSAUDITHP-XROMVWTOSA-N
XLogP2.19
TPSA95.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol (CID 131969653) is (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol is [H]/N=C(\c1ccnc(N2CC[C@H](O)C2)c1)c1cc(OC2CC2)ccc1N.
What is the InChIKey of (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is JQMPWKSAUDITHP-XROMVWTOSA-N. The full InChI is InChI=1S/C19H22N4O2/c20-17-4-3-15(25-14-1-2-14)10-16(17)19(21)12-5-7-22-18(9-12)23-8-6-13(24)11-23/h3-5,7,9-10,13-14,21,24H,1-2,6,8,11,20H2/b21-19+/t13-/m0/s1.
What are the key properties of (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol?
(3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 338.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-amino-5-cyclopropyloxybenzenecarboximidoyl)-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 131969653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).