(2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide

C22H37N7O2 — CID 90065152

IUPAC(2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide
SMILES[H]/N=C(/c1ccc(CN(C)C)nc1NCCCN)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1
InChIInChI=1S/C22H37N7O2/c1-15(29(17-6-7-17)22(30)19-13-25-11-12-31-19)20(24)18-8-5-16(14-28(2)3)27-21(18)26-10-4-9-23/h5,8,15,17,19,24-25H,4,6-7,9-14,23H2,1-3H3,(H,26,27)/b24-20+/t15-,19-/m1/s1
InChIKeyOJYLRWDWTFYECT-ZKGHAVRISA-N
MW431.59 g/mol
LogP0.64
Rot. Bonds11

About (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide

(2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide (PubChem CID 90065152) has the molecular formula C22H37N7O2 and a molecular weight of 431.59 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide
PubChem CID90065152
Molecular FormulaC22H37N7O2
Molecular Weight431.59 g/mol
Exact Mass431.30
IUPAC Name(2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide
SMILES[H]/N=C(/c1ccc(CN(C)C)nc1NCCCN)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1
InChIInChI=1S/C22H37N7O2/c1-15(29(17-6-7-17)22(30)19-13-25-11-12-31-19)20(24)18-8-5-16(14-28(2)3)27-21(18)26-10-4-9-23/h5,8,15,17,19,24-25H,4,6-7,9-14,23H2,1-3H3,(H,26,27)/b24-20+/t15-,19-/m1/s1
InChIKeyOJYLRWDWTFYECT-ZKGHAVRISA-N
XLogP0.64
TPSA119.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide?
The IUPAC name of (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide (CID 90065152) is (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide is [H]/N=C(/c1ccc(CN(C)C)nc1NCCCN)[C@@H](C)N(C(=O)[C@H]1CNCCO1)C1CC1.
What is the InChIKey of (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide?
The InChIKey is OJYLRWDWTFYECT-ZKGHAVRISA-N. The full InChI is InChI=1S/C22H37N7O2/c1-15(29(17-6-7-17)22(30)19-13-25-11-12-31-19)20(24)18-8-5-16(14-28(2)3)27-21(18)26-10-4-9-23/h5,8,15,17,19,24-25H,4,6-7,9-14,23H2,1-3H3,(H,26,27)/b24-20+/t15-,19-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide?
(2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide has a molecular weight of 431.59 g/mol, XLogP of 0.64, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-[2-(3-aminopropylamino)-6-[(dimethylamino)methyl]-3-pyridinyl]-1-iminopropan-2-yl]-N-cyclopropylmorpholine-2-carboxamide is sourced from PubChem (CID 90065152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).