N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide

C36H42N8O3 — CID 177014360

IUPACN-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide
SMILESC/C=C(\CN1CCC1)C(=O)NCc1cccc([C@@H]2C(=C/N)/C(=N/c3ccccc3)N(CC)C(=O)[C@H]2NC(=O)c2ccn(C3CC3)n2)c1
InChIInChI=1S/C36H42N8O3/c1-3-25(23-42-17-9-18-42)34(45)38-22-24-10-8-11-26(20-24)31-29(21-37)33(39-27-12-6-5-7-13-27)43(4-2)36(47)32(31)40-35(46)30-16-19-44(41-30)28-14-15-28/h3,5-8,10-13,16,19-21,28,31-32H,4,9,14-15,17-18,22-23,37H2,1-2H3,(H,38,45)(H,40,46)/b25-3+,29-21-,39-33-/t31-,32+/m1/s1
InChIKeyBSWFISUMBHLTFM-TZOIGLIMSA-N
MW634.79 g/mol
LogP3.80
Rot. Bonds11

About N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide

N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide (PubChem CID 177014360) has the molecular formula C36H42N8O3 and a molecular weight of 634.79 g/mol. Its IUPAC name is N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide
PubChem CID177014360
Molecular FormulaC36H42N8O3
Molecular Weight634.79 g/mol
Exact Mass634.34
IUPAC NameN-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide
SMILESC/C=C(\CN1CCC1)C(=O)NCc1cccc([C@@H]2C(=C/N)/C(=N/c3ccccc3)N(CC)C(=O)[C@H]2NC(=O)c2ccn(C3CC3)n2)c1
InChIInChI=1S/C36H42N8O3/c1-3-25(23-42-17-9-18-42)34(45)38-22-24-10-8-11-26(20-24)31-29(21-37)33(39-27-12-6-5-7-13-27)43(4-2)36(47)32(31)40-35(46)30-16-19-44(41-30)28-14-15-28/h3,5-8,10-13,16,19-21,28,31-32H,4,9,14-15,17-18,22-23,37H2,1-2H3,(H,38,45)(H,40,46)/b25-3+,29-21-,39-33-/t31-,32+/m1/s1
InChIKeyBSWFISUMBHLTFM-TZOIGLIMSA-N
XLogP3.80
TPSA137.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.79
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide (CID 177014360) is N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide is C/C=C(\CN1CCC1)C(=O)NCc1cccc([C@@H]2C(=C/N)/C(=N/c3ccccc3)N(CC)C(=O)[C@H]2NC(=O)c2ccn(C3CC3)n2)c1.
What is the InChIKey of N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide?
The InChIKey is BSWFISUMBHLTFM-TZOIGLIMSA-N. The full InChI is InChI=1S/C36H42N8O3/c1-3-25(23-42-17-9-18-42)34(45)38-22-24-10-8-11-26(20-24)31-29(21-37)33(39-27-12-6-5-7-13-27)43(4-2)36(47)32(31)40-35(46)30-16-19-44(41-30)28-14-15-28/h3,5-8,10-13,16,19-21,28,31-32H,4,9,14-15,17-18,22-23,37H2,1-2H3,(H,38,45)(H,40,46)/b25-3+,29-21-,39-33-/t31-,32+/m1/s1.
What are the key properties of N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide?
N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide has a molecular weight of 634.79 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5Z)-5-(aminomethylidene)-4-[3-[[[(E)-2-(azetidin-1-ylmethyl)but-2-enoyl]amino]methyl]phenyl]-1-ethyl-2-oxo-6-phenyliminopiperidin-3-yl]-1-cyclopropylpyrazole-3-carboxamide is sourced from PubChem (CID 177014360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).